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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:25:29 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 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 0.04201993 Isotope 1
1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.617206 0.000000 1.000000 0.000000
IC 0.617206 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 818817.20 MHz ( 27.312802 cm-1)
@ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312
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
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
-0.249995 -0.222224 -0.038557 -0.012161
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 08:25:29 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 -459.412020142 1.99D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 2.000137
@ MULPOP H 0.17; Cl -0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.653611486 3.65D-01 -2.42D-01 5 2 2 0
Virial theorem: -V/T = 1.994938
@ MULPOP H -0.36; Cl 0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.665735467 9.79D-02 -1.21D-02 5 2 2 0
Virial theorem: -V/T = 1.995809
@ MULPOP H -0.35; Cl 0.35;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.666783512 1.71D-02 -1.05D-03 5 2 2 0
Virial theorem: -V/T = 1.995656
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 5 -459.666824504 1.75D-03 -4.10D-05 5 2 2 0
Virial theorem: -V/T = 1.995641
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 6 -459.666824864 2.66D-04 -3.60D-07 5 2 2 0
Virial theorem: -V/T = 1.995647
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 7 -459.666824870 4.67D-05 -6.22D-09 5 2 2 0
Virial theorem: -V/T = 1.995646
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 8 -459.666824870 1.12D-05 -2.48D-10 5 2 2 0
Virial theorem: -V/T = 1.995646
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 9 -459.666824870 7.29D-07 -1.80D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.666824870402 7.29D-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 -104.81782983 -10.57580700 -8.05328551 -1.26604406 -0.69823077
0.21356328 0.49009596 0.76963635 0.96922175 1.11885697
1.78658642 3.34643814 4.59322473
2 B1 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021
3 B2 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021
4 A2 0.96922175
E(LUMO) : 0.21356328 au (symmetry 1)
- E(HOMO) : -0.48776044 au (symmetry 2)
------------------------------------------
gap : 0.70132372 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.666824870402
@ Nuclear repulsion: 11.333333333333
@ Electronic energy: -471.000158203736
@ Final gradient norm: 0.000000728861
Date and time (Linux) : Thu Jan 16 08:25:29 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 0.0002 0.0078 0.0171 -0.8330 -0.7524 -0.1244 -1.2208
2 H :s -0.0000 -0.0011 -0.0093 0.3873 0.3419 2.6534 -0.0786
3 H :pz 0.0001 0.0026 0.0045 -0.1050 -0.0595 -0.0022 0.1466
4 Cl :s -1.0000 -0.0002 -0.0006 0.0143 0.0068 0.0351 -0.0327
5 Cl :s -0.0002 1.0004 -0.0169 0.1045 0.0513 0.2062 -0.2108
6 Cl :s -0.0008 0.0099 -0.0009 -0.6959 0.5085 0.0285 -0.2433
7 Cl :s -0.0003 -0.0024 0.0010 0.1212 0.2031 -2.1430 1.3175
8 Cl :pz 0.0001 -0.0128 -0.9981 -0.0677 -0.0485 -0.0092 0.0733
9 Cl :pz 0.0001 0.0007 0.0039 0.1262 0.7116 0.1323 0.4376
10 Cl :pz 0.0000 0.0018 0.0005 -0.0924 -0.1330 0.7636 -1.6135
11 Cl :dxx 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044
12 Cl :dyy 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044
13 Cl :dzz 0.0002 -0.0031 -0.0009 -0.0051 -0.0276 0.0302 -0.2095
Orbital 8 9 10 11 12 13
1 H :s -0.1337 0.0000 -0.2453 1.4522 -0.1423 9.5758
2 H :s -0.2870 -0.0000 -2.4070 -0.4588 -1.2441 -4.9090
3 H :pz 0.0866 0.0000 -0.2794 -1.0665 -0.2163 2.6833
4 Cl :s -0.1208 -0.0000 -0.2003 0.1409 -0.0325 -0.4311
5 Cl :s -0.7755 -0.0000 -1.3165 0.9372 0.4434 -2.8667
6 Cl :s -1.7429 -0.0000 -3.0513 1.7312 3.3886 -5.5294
7 Cl :s 2.8404 0.0000 6.3161 -2.3501 2.0623 2.8729
8 Cl :pz -0.1093 0.0000 0.0404 -0.1550 -0.0208 1.2976
9 Cl :pz -1.2447 0.0000 0.6941 -0.1301 0.0489 5.6745
10 Cl :pz 1.1341 -0.0000 -1.8676 0.8307 -0.6473 -2.5049
11 Cl :dxx -0.0276 -0.5000 -0.3212 0.2617 -1.1691 0.2273
12 Cl :dyy -0.0276 0.5000 -0.3212 0.2617 -1.1691 0.2273
13 Cl :dzz -0.3881 -0.0000 0.0300 -0.5000 -1.1005 -1.2589
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0004 -0.0375 0.1611 -0.2259 1.5561
2 Cl :px -1.0000 0.0035 0.1663 0.0730 -0.1949
3 Cl :px 0.0013 -0.9722 1.6371 0.6106 -1.0587
4 Cl :px 0.0003 -0.0101 -1.9803 -0.5253 0.3521
5 Cl :dxz 0.0006 0.0220 -0.1288 0.8237 1.0984
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0004 -0.0375 0.1611 -0.2259 1.5561
2 Cl :py -1.0000 0.0035 0.1663 0.0730 -0.1949
3 Cl :py 0.0013 -0.9722 1.6371 0.6106 -1.0587
4 Cl :py 0.0003 -0.0101 -1.9803 -0.5253 0.3521
5 Cl :dyz 0.0006 0.0220 -0.1288 0.8237 1.0984
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 08:25:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| 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 -104.8178
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5758
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0533
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0327
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0327
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 : -459.8103010958067784
Iter. 1: Coupled cluster CC2 energy : -459.8102989295662724
Iter. 2: Coupled cluster CC2 energy : -459.8105829542837455
Iter. 3: Coupled cluster CC2 energy : -459.8105992841345255
Iter. 4: Coupled cluster CC2 energy : -459.8105974669123839
Iter. 5: Coupled cluster CC2 energy : -459.8105975110685790
Iter. 6: Coupled cluster CC2 energy : -459.8105975112715669
CC2 energy converged to within 0.10D-07 is -459.810597511272
Final 2-norm of the CC vector function: 1.90005696D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.6668248704
Total MP2 energy: -459.8103010958
Total CC2 energy: -459.8105975113
+--------------------------------------------+
! 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. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6119489460 16.6519778854
2 0.8214577808 22.3530032844
3 0.8490923596 23.1049784269
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.198648565310975
@@ 1 2 -458.989139730515205
@@ 1 3 -458.961505151668746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1055 %
Double Excitation Contribution : 2.8945 %
||T1||/||T2|| : 5.7921
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 | | 0.981715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068309 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.035910 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046793 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.049368 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.035910 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046793 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.049368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8860 %
Double Excitation Contribution : 2.1140 %
||T1||/||T2|| : 6.8046
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 | | 0.901598 |
| 2 2 | 1 1 | 17 | | 0.214851 |
| 3 3 | 1 1 | 20 | | 0.214849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.050410 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.035157 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.035157 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.030231 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.030231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution : 1.2396 %
||T1||/||T2|| : 8.9260
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 | | 0.700103 |
| 3 3 | 1 1 | 20 | | -0.700108 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.025397 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.025398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022267
--------------------------
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. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5943165758 16.1721766851
2 0.7260601045 19.7571004618
3 0.7703955052 20.9635280865
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.216280935520047
@@ 1 2 -459.084537406818299
@@ 1 3 -459.040202006041227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.2126 % / 0.6269 %
||T1||/||T2|| : 10.8683
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 | | 0.978474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.028217 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.019903 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022810 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.023575 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.019903 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022810 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.023575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6024 %
Double Excitation Contribution (+/-): 0.0875 % / 0.3100 %
||T1||/||T2|| : 15.8280
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 | | 0.884362 |
| 2 2 | 1 1 | 17 | | -0.263869 |
| 3 3 | 1 1 | 20 | | -0.263860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.013243 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.013249 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015850 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.199602
Printed all double excitations greater than 0.012611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7055 %
Double Excitation Contribution (+/-): 0.0874 % / 0.2072 %
||T1||/||T2|| : 18.3986
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 | | 0.359267 |
| 1 1 | 3 2 | 11 | | 0.214251 |
| 2 2 | 1 1 | 17 | | 0.634350 |
| 3 3 | 1 1 | 20 | | 0.634348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002272 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.003886 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.006491 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.003878 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | -0.002356 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (-) 80 | -0.002311 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.002213 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002269 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.004027 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.005338 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.002432 |
| 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.002573 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003099 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004544 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.002429 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005394 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005032 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002534 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.002853 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003966 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.002507 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002391 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005460 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.003974 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.003200 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.005492 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004534 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.007463 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002799 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003894 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.004320 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.003611 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004003 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003210 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005651 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004620 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.002927 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004544 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.002429 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005394 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005032 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002535 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.002853 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003966 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.002507 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002391 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005460 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.003974 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.003200 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.005492 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004534 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.007463 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002799 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003894 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.004320 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.003611 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004003 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003210 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005651 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004620 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.002927 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.002751 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008827 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002862 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002862 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005884 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.002751 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.002642 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003234 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006970 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.003460 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.006551 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.006332 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.002928 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010026 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003848 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003508 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.004512 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.007063 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.002732 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.003453 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.004879 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003849 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.002968 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003966 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010026 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004003 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.007063 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003210 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.002968 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.002359 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.002625 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.003521 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003422 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.002625 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.003521 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009236 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003422 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.002642 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003234 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006970 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.003460 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.006551 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003966 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010026 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004003 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.007063 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003210 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.002968 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.006332 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.002928 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010026 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003848 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003509 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.004512 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.007064 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.002732 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.003452 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.004879 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003849 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.002968 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.002625 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.003521 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003423 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.002355 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.002625 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.003521 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.002171
*******************************************************************************
--------------------------
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 0.4223079057 11.4915826780
2 0.6293408606 17.1252359579
3 0.8682420848 23.6260689579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.388289605530133
@@ 2 2 -459.181256650630871
@@ 2 3 -458.942355426430879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9877 %
Double Excitation Contribution : 2.0123 %
||T1||/||T2|| : 6.9781
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 | | 0.987219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.046174 |
| 2 1 1 1 | 3 3 1 2 | 3 11 | 153 | -0.028597 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.029005 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.031896 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.037999 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.056873 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.032526 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.029005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5585 %
Double Excitation Contribution : 1.4415 %
||T1||/||T2|| : 8.2687
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 | | 0.977959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.040792 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.028675 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.028445 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | 0.024932 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.028445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0096 %
Double Excitation Contribution : 1.9904 %
||T1||/||T2|| : 7.0172
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 | | 0.977653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039933 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028474 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.028878 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.035790 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
*******************************************************************************
--------------------------
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 0.4079301362 11.1003436657
2 0.5759596053 15.6726581083
3 0.8378509735 22.7990847512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.402667375116152
@@ 2 2 -459.234637906005730
@@ 2 3 -458.972746537750652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.1761 % / 0.4521 %
||T1||/||T2|| : 12.5781
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 | | 0.989719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019544 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022746 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017930 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.018621 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6698 %
Double Excitation Contribution (+/-): 0.0698 % / 0.2604 %
||T1||/||T2|| : 17.3724
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 | | 0.973818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.013785 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013681 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.011880 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4886 %
Double Excitation Contribution (+/-): 0.1224 % / 0.3890 %
||T1||/||T2|| : 13.9484
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 | | 0.969619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.020506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014302
*******************************************************************************
--------------------------
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 0.4223079057 11.4915826780
2 0.6293408606 17.1252359579
3 0.8682420848 23.6260689579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.388289605530133
@@ 3 2 -459.181256650630871
@@ 3 3 -458.942355426430879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9877 %
Double Excitation Contribution : 2.0123 %
||T1||/||T2|| : 6.9781
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 | | 0.987219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.031896 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046174 |
| 4 1 2 1 | 1 4 1 2 | 7 12 | 172 | -0.028597 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.029005 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.037999 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.056873 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.032526 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.029005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5585 %
Double Excitation Contribution : 1.4415 %
||T1||/||T2|| : 8.2687
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 | | 0.977959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.028675 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | 0.024932 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.028445 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.040792 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.028445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0096 %
Double Excitation Contribution : 1.9904 %
||T1||/||T2|| : 7.0172
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 | | 0.977653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028474 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.039933 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.028878 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.035790 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
*******************************************************************************
--------------------------
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 0.4079301362 11.1003436657
2 0.5759596053 15.6726581083
3 0.8378509735 22.7990847512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.402667375116152
@@ 3 2 -459.234637906005730
@@ 3 3 -458.972746537750652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.1761 % / 0.4521 %
||T1||/||T2|| : 12.5781
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 | | 0.989719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022746 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.018621 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025751 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.017930 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6698 %
Double Excitation Contribution (+/-): 0.0698 % / 0.2604 %
||T1||/||T2|| : 17.3724
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 | | 0.973818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.013785 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.011880 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013681 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199669
Printed all double excitations greater than 0.011493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4886 %
Double Excitation Contribution (+/-): 0.1224 % / 0.3890 %
||T1||/||T2|| : 13.9484
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 | | 0.969619 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.020506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014302
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
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 0.8484485786 23.0874602554
2 0.8490919431 23.1049670933
3 0.9369856755 25.4966772148
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.962148932646414
@@ 4 2 -458.961505568172299
@@ 4 3 -458.873611835787528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution : 1.3763 %
||T1||/||T2|| : 8.4652
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 | | 0.697686 |
| 3 2 | 1 1 | 3 | | -0.697673 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.025337 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.025338 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.025338 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6071 %
Double Excitation Contribution : 1.3929 %
||T1||/||T2|| : 8.4139
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 | | 0.699480 |
| 3 2 | 1 1 | 3 | | 0.699642 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025383 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6730 %
Double Excitation Contribution : 1.3270 %
||T1||/||T2|| : 8.6230
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 | | 0.698136 |
| 3 2 | 2 1 | 4 | | -0.698121 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.026459 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.026460 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.026458 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.026459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023039
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
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 0.8112805835 22.0760676600
2 0.8508948931 23.1540278596
3 0.8952659298 24.3614251855
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.999316927761015
@@ 4 2 -458.959702618129938
@@ 4 3 -458.915331581484736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6404 %
Double Excitation Contribution (+/-): 0.0874 % / 0.2722 %
||T1||/||T2|| : 16.6456
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 | | 0.700446 |
| 3 2 | 1 1 | 3 | | 0.700441 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.012026 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.012026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5890 %
Double Excitation Contribution (+/-): 0.0860 % / 0.3251 %
||T1||/||T2|| : 15.5654
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 | | 0.701410 |
| 3 2 | 1 1 | 3 | | -0.701408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010248 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003830 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008615 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003830 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003564 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003358 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005397 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003564 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.007318 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005397 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008615 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007318 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.003639 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005885 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007668 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.003455 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007227 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.004993 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005466 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.007227 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004399 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.006528 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.002725 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.006528 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003910 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003220 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004736 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003220 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005467 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.007227 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.006529 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003221 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003639 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005884 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007668 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004399 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.003455 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003910 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007227 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006529 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003221 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004993 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004736 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002725 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.005658 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.004272 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010809 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008120 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.005094 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005783 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.005658 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003899 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005052 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004642 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.009186 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008117 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.005783 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005657 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005658 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.006756 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.002592 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004508 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004899 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003898 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004185 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003898 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003899 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009186 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004642 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005052 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.006907 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.006756 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.003413 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004185 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004642 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.002839 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004642 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.002592 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007279 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.005412 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.002972 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.003973 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003745 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005466 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007279 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005336 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005263 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005412 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007279 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003288 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010626 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002914 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004948 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005637 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.002975 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003561 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003533 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002972 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.005412 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003960 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003745 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005467 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007279 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.005336 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005263 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.005412 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003008 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003776 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005306 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006579 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003288 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003960 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003776 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003973 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010626 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005306 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003008 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004948 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002914 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005637 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002975 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006579 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003561 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.002565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7243 %
Double Excitation Contribution (+/-): 0.0576 % / 0.2181 %
||T1||/||T2|| : 19.0195
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 | | 0.696889 |
| 3 2 | 2 1 | 4 | | 0.696878 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012452 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010501
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 : -459.8105975112715669
Iter. 1: Coupled cluster CCSD energy : -459.8229684904496821
Iter. 2: Coupled cluster CCSD energy : -459.8252571941088718
Iter. 3: Coupled cluster CCSD energy : -459.8253473969004972
Iter. 4: Coupled cluster CCSD energy : -459.8253395107240067
Iter. 5: Coupled cluster CCSD energy : -459.8253386696269445
Iter. 6: Coupled cluster CCSD energy : -459.8253392946981535
Iter. 7: Coupled cluster CCSD energy : -459.8253392524052856
Iter. 8: Coupled cluster CCSD energy : -459.8253392516384110
CCSD energy converged to within 0.10D-07 is -459.825339251638
Final 2-norm of the CC vector function: 4.58334752D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8105975113
Total CCSD energy: -459.8253392516
+--------------------------------------------+
! 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 0.6026231071 16.3982088999
2 0.8111141371 22.0715384239
3 0.8441849124 22.9714399943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.222716144582705
@@ 1 2 -459.014225114496355
@@ 1 3 -458.981154339285979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2954 %
Double Excitation Contribution : 4.7046 %
||T1||/||T2|| : 4.5007
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 | | 0.972868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.085204 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.050150 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064359 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.050150 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195239
Printed all double excitations greater than 0.043380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8277 %
Double Excitation Contribution : 4.1723 %
||T1||/||T2|| : 4.7924
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 | | 0.893190 |
| 2 2 | 1 1 | 17 | | 0.211345 |
| 3 3 | 1 1 | 20 | | 0.211345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.073594 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.041114 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.041226 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.041114 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.041226 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046016 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.044541 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.044541 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046016 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.044541 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.044541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5592 %
Double Excitation Contribution : 2.4408 %
||T1||/||T2|| : 6.3221
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 | | 0.696503 |
| 3 3 | 1 1 | 20 | | -0.696503 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.032501 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.032501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031246
--------------------------
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 0.5862685684 15.9531792662
2 0.7208135936 19.6143356379
3 0.7679525027 20.8970506067
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.239070683194200
@@ 1 2 -459.104525658086516
@@ 1 3 -459.057386748911256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7338 %
Double Excitation Contribution (+/-): 0.2198 % / 1.0464 %
||T1||/||T2|| : 8.8304
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 | | 0.978454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035547 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.025626 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031362 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.025626 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2848 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6125 %
||T1||/||T2|| : 11.7824
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 | | 0.900077 |
| 2 2 | 1 1 | 17 | | -0.236147 |
| 3 3 | 1 1 | 20 | | -0.236145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.017788 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019432 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020450 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017985 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020450 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5318 %
Double Excitation Contribution (+/-): 0.1101 % / 0.3581 %
||T1||/||T2|| : 14.5801
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 | | 0.320676 |
| 1 1 | 3 2 | 11 | | 0.200074 |
| 2 2 | 1 1 | 17 | | 0.646311 |
| 3 3 | 1 1 | 20 | | 0.646313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005137 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008203 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005047 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002797 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002883 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003835 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.007966 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003217 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.002944 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005724 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003267 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.004916 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005019 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002839 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003577 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.004076 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003112 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005755 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005811 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007198 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006018 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.009804 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002780 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004944 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005830 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005392 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003918 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003786 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006230 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004705 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005724 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003267 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.004916 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005019 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002839 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003577 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.004076 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003112 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005755 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005811 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007198 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006018 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.009804 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002780 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004944 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005830 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005392 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003918 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003786 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006230 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004705 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003787 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012181 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004009 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004009 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006720 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003787 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003210 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008157 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005227 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008723 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003269 |
| 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.002829 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008711 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004636 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012658 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005462 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005133 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.006965 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003782 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009625 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004499 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005192 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.007699 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.004998 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003369 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.004076 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012658 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003918 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009625 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003786 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003369 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003161 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003031 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005323 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003961 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003031 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005323 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011157 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003961 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003210 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008157 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005227 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008723 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003269 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.004076 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012658 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003918 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009625 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003786 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003369 |
| 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.002829 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008711 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004636 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012658 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005462 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005133 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.006965 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003782 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009625 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004499 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005192 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.007699 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.004998 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003369 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003031 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005323 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003961 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003161 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003031 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005323 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003961 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.002737
*******************************************************************************
--------------------------
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 0.4191892087 11.4067186151
2 0.6257862289 17.0285095086
3 0.8588981949 23.3718087785
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.406150042919876
@@ 2 2 -459.199553022714156
@@ 2 3 -458.966441056743236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1324 %
Double Excitation Contribution : 2.8676 %
||T1||/||T2|| : 5.8200
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 | | 0.982843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.050802 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.034547 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041722 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.038647 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.069918 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037800 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.034547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5269 %
Double Excitation Contribution : 2.4731 %
||T1||/||T2|| : 6.2797
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 | | 0.973309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.056369 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041116 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033738 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.034477 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1357 %
Double Excitation Contribution : 3.8643 %
||T1||/||T2|| : 4.9878
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 | | 0.968846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057373 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.043370 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.051471 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196098
Printed all double excitations greater than 0.039316
*******************************************************************************
--------------------------
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 0.4053669023 11.0305945248
2 0.5738423063 15.6150434725
3 0.8302950943 22.5934788177
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.419972349325917
@@ 2 2 -459.251496945344741
@@ 2 3 -458.995044157371581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1814 %
Double Excitation Contribution (+/-): 0.1760 % / 0.6426 %
||T1||/||T2|| : 11.0072
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 | | 0.988816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019361 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.025898 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019490 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4844 %
Double Excitation Contribution (+/-): 0.0723 % / 0.4434 %
||T1||/||T2|| : 13.8900
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 | | 0.973526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018611 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017518 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014922 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0686 %
Double Excitation Contribution (+/-): 0.1392 % / 0.7922 %
||T1||/||T2|| : 10.3136
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 | | 0.969470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.031891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019301
*******************************************************************************
--------------------------
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 0.4191892087 11.4067186151
2 0.6257862289 17.0285095086
3 0.8588981949 23.3718087785
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.406150042919876
@@ 3 2 -459.199553022714156
@@ 3 3 -458.966441056743236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1324 %
Double Excitation Contribution : 2.8676 %
||T1||/||T2|| : 5.8200
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 | | 0.982843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041722 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050802 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.034547 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.038647 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.069918 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037800 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.034547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5269 %
Double Excitation Contribution : 2.4731 %
||T1||/||T2|| : 6.2797
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 | | 0.973309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.034477 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.041116 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033738 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.056369 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1357 %
Double Excitation Contribution : 3.8643 %
||T1||/||T2|| : 4.9878
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 | | 0.968846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.057373 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.043370 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.051471 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196098
Printed all double excitations greater than 0.039316
*******************************************************************************
--------------------------
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 0.4053669023 11.0305945248
2 0.5738423063 15.6150434725
3 0.8302950943 22.5934788177
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.419972349325917
@@ 3 2 -459.251496945344741
@@ 3 3 -458.995044157371581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1814 %
Double Excitation Contribution (+/-): 0.1760 % / 0.6426 %
||T1||/||T2|| : 11.0072
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 | | 0.988816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.025898 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019490 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031109 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4844 %
Double Excitation Contribution (+/-): 0.0723 % / 0.4434 %
||T1||/||T2|| : 13.8900
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 | | 0.973526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018611 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014922 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017518 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0686 %
Double Excitation Contribution (+/-): 0.1392 % / 0.7922 %
||T1||/||T2|| : 10.3136
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 | | 0.969470 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.031891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019301
*******************************************************************************
--------------------------
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 0.8424591834 22.9244805200
2 0.8441848212 22.9714375138
3 0.9314278415 25.3454408597
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.982880068262887
@@ 4 2 -458.981154430443041
@@ 4 3 -458.893911410108103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2543 %
Double Excitation Contribution : 2.7457 %
||T1||/||T2|| : 5.9515
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 | | 0.693770 |
| 3 2 | 1 1 | 3 | | -0.693773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.006956 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021128 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.006956 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010957 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010957 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.021776 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007973 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021128 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.021776 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007973 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015044 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015774 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031168 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031168 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011059 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020884 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020884 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009574 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011095 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031168 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020884 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015044 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015774 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011058 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009574 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031168 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020884 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011095 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030591 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014465 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030590 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.017776 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007990 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025706 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014465 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030590 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030590 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.017776 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007547 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.017776 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007989 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007990 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.017776 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007990 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025706 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007547 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025706 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025706 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022258 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018437 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007468 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | 0.006708 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022258 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012567 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018437 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022258 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.021955 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007449 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006979 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006783 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014283 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018437 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022258 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009465 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012567 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018437 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011932 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.021955 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.007729 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014283 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009465 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.021955 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007468 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.021955 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011932 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006979 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.007729 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007449 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006783 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014283 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014283 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | -0.006708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.006628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2454 %
Double Excitation Contribution : 2.7546 %
||T1||/||T2|| : 5.9416
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 | | 0.695386 |
| 3 2 | 1 1 | 3 | | 0.695379 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.023624 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009781 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019866 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.009781 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010554 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010554 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.019716 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007553 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019866 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.019716 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007553 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.006795 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.013067 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014741 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.029924 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.017104 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010416 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019812 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.016581 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.009710 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.009920 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.008158 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.017104 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.016581 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.008158 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006795 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.013067 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014742 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.010416 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009710 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.029925 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.019812 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.009920 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029792 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.013783 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.032447 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.025400 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.012048 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018213 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024785 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | 105 | 0.026959 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.032446 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.025400 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012048 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029792 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.020304 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018213 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | 144 | -0.013524 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.008740 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | 146 | -0.013405 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.008740 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | 160 | 0.026563 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.009609 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.020304 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | 174 | -0.013405 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.009609 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | 176 | 0.008057 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024785 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008398 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021717 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013404 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.017604 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007502 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.031401 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007039 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | 0.006757 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015339 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021717 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008727 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013403 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017604 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010869 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.019790 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007753 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.018724 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007502 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.008727 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.019790 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008399 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.031401 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.010869 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.007753 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007039 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.006757 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.018724 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.006639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4632 %
Double Excitation Contribution : 2.5368 %
||T1||/||T2|| : 6.1984
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 | | 0.694997 |
| 3 2 | 2 1 | 4 | | -0.694998 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033184 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033184 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033184 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
*******************************************************************************
--------------------------
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 0.8077454243 21.9798710845
2 0.8436624222 22.9572223147
3 0.8918957282 24.2697173352
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.017593827336952
@@ 4 2 -458.981676829410787
@@ 4 3 -458.933443523440189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3880 %
Double Excitation Contribution (+/-): 0.0940 % / 0.5180 %
||T1||/||T2|| : 12.7432
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 | | 0.700068 |
| 3 2 | 1 1 | 3 | | 0.700068 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003281 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009962 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003281 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005341 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004674 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005341 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010106 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003849 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004674 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009962 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010106 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003849 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004599 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003503 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007231 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009757 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005441 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007708 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006586 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005303 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015203 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003341 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006243 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003907 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007484 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004468 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004475 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010411 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004663 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003954 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005294 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005303 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015203 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003341 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004475 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010411 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004599 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003503 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007231 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009757 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006243 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005441 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003907 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004663 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007708 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007484 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003954 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006586 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005294 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004468 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006789 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007435 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003341 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011624 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015148 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004088 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004760 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005119 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007435 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003341 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015148 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006789 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009091 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003981 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003516 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004088 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009091 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008752 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003516 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012693 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004760 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003981 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009541 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012693 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005119 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004554 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003902 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004415 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011323 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005865 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007064 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009259 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003372 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003259 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011676 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004369 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004827 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006224 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003537 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003888 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004527 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003902 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004415 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011323 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004456 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005865 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007064 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009259 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003842 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003509 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005614 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005493 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003424 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007018 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003372 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003259 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004527 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004456 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005614 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004554 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011676 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005493 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003842 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003509 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004827 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003424 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004369 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006224 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003537 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007018 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003888 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1509 %
Double Excitation Contribution (+/-): 0.1260 % / 0.7231 %
||T1||/||T2|| : 10.8058
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 | | 0.701093 |
| 3 2 | 1 1 | 3 | | -0.701093 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.018491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.0655 % / 0.4449 %
||T1||/||T2|| : 13.9615
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 | | 0.697212 |
| 3 2 | 2 1 | 4 | | 0.697212 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017135 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014288
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 : -459.8253392516384110
Iter. 1: Coupled cluster CC3 energy : -459.8271957836657862
Iter. 2: Coupled cluster CC3 energy : -459.8273227562529542
Iter. 3: Coupled cluster CC3 energy : -459.8273381978075918
Iter. 4: Coupled cluster CC3 energy : -459.8273384044977092
Iter. 5: Coupled cluster CC3 energy : -459.8273384912788515
Iter. 6: Coupled cluster CC3 energy : -459.8273384759210103
Iter. 7: Coupled cluster CC3 energy : -459.8273384686124814
CC3 energy converged to within 0.10D-07 is -459.827338468612
Final 2-norm of the CC vector function: 1.57075597D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8253392516
Total CC3 energy: -459.8273384686
+--------------------------------------------+
! 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= 0.844185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6014076609 16.3651349268
2 0.8097678404 22.0349038247
3 0.8420119913 22.9123118049
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.225930807742316
@@ 1 2 -459.017570628259080
@@ 1 3 -458.985326477305307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6986 %
Double Excitation Contribution : 5.3014 %
||T1||/||T2|| : 4.2264
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 | | 0.969792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090440 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054654 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068552 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054654 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5054 %
Double Excitation Contribution : 4.4946 %
||T1||/||T2|| : 4.6097
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 | | 0.890370 |
| 2 2 | 1 1 | 17 | | 0.214314 |
| 3 3 | 1 1 | 20 | | 0.214314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076763 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042418 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042777 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042418 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042777 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047684 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046130 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046130 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047684 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046130 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2471 %
Double Excitation Contribution : 2.7529 %
||T1||/||T2|| : 5.9435
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 | | 0.695285 |
| 3 3 | 1 1 | 20 | | -0.695285 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.041974 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.041974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
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= 0.842012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601408 16.365143
2 0.809769 22.034933
3 0.842014 22.912360
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.985324688783123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6986 %
Double Excitation Contribution : 5.3014 %
||T1||/||T2|| : 4.2264
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 | | 0.969792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090440 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054654 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068552 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054654 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5054 %
Double Excitation Contribution : 4.4946 %
||T1||/||T2|| : 4.6097
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 | | 0.890370 |
| 2 2 | 1 1 | 17 | | 0.214314 |
| 3 3 | 1 1 | 20 | | 0.214314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076763 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042418 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042777 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042418 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042777 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047684 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046130 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046130 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047684 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046130 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2471 %
Double Excitation Contribution : 2.7529 %
||T1||/||T2|| : 5.9435
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 | | 0.695285 |
| 3 3 | 1 1 | 20 | | -0.695285 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.041974 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.041974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
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= 0.809769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601428 16.365688
2 0.809790 22.035494
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.017548958010991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7052 %
Double Excitation Contribution : 5.2948 %
||T1||/||T2|| : 4.2292
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 | | 0.969827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090381 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054598 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068512 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054598 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5086 %
Double Excitation Contribution : 4.4914 %
||T1||/||T2|| : 4.6114
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 | | 0.890391 |
| 2 2 | 1 1 | 17 | | 0.214305 |
| 3 3 | 1 1 | 20 | | 0.214305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076737 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042404 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042757 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042404 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042757 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047666 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046113 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046113 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047666 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046113 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042386
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601530 16.368476
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601530 16.368475
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.225808049126101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7480 %
Double Excitation Contribution : 5.2520 %
||T1||/||T2|| : 4.2474
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 | | 0.970045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090060 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054262 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068236 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054262 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045834
--------------------------
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= 0.767953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5853194235 15.9273517184
2 0.7197649433 19.5858004141
3 0.7665491218 20.8588626696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.242019045111988
@@ 1 2 -459.107573525270936
@@ 1 3 -459.060789346794252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5819 %
Double Excitation Contribution (+/-): 0.2456 % / 1.1725 %
||T1||/||T2|| : 8.3377
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 | | 0.977571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037793 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027736 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033357 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027736 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2417 %
Double Excitation Contribution (+/-): 0.1074 % / 0.6509 %
||T1||/||T2|| : 11.4400
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 | | 0.897262 |
| 2 2 | 1 1 | 17 | | -0.241652 |
| 3 3 | 1 1 | 20 | | -0.241651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.018325 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020089 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020959 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018599 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020959 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5043 %
Double Excitation Contribution (+/-): 0.1147 % / 0.3810 %
||T1||/||T2|| : 14.1680
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 | | 0.324183 |
| 2 2 | 1 1 | 17 | | 0.645580 |
| 3 3 | 1 1 | 20 | | 0.645582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005342 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008490 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005248 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002878 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002951 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.004153 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.008279 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003253 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003014 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005904 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003407 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005099 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005198 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002888 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003654 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003989 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003145 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002916 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006007 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006084 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007418 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006325 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.010346 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002833 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005031 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006079 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005594 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003862 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003854 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006388 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004734 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005904 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003407 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005099 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005198 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002888 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003654 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003989 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003145 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002916 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006007 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006084 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007418 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006325 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.010346 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002833 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005031 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006079 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005594 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003862 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003854 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006388 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004734 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003764 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012416 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004056 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004056 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006969 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003764 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003282 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008317 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005377 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008940 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003260 |
| 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.002990 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008932 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004732 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012856 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005620 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005347 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007394 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003858 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009801 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004485 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005686 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008009 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005221 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003404 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003989 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012856 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003862 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009801 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003854 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003404 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003404 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003389 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005584 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004175 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003389 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005584 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011314 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004175 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003282 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008317 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005377 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008940 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003260 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003989 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012856 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003862 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009801 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003854 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003404 |
| 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.002990 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008932 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004732 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012856 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005620 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005347 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007394 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003858 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009801 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004485 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005686 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008009 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005221 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003404 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003389 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005584 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004175 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003404 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003389 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005584 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004175 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.002816
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= 0.766549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585319 15.927329
2 0.719765 19.585809
3 0.766550 20.858878
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.060788772436695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5819 %
Double Excitation Contribution (+/-): 0.2456 % / 1.1725 %
||T1||/||T2|| : 8.3377
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 | | 0.977572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037793 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027736 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033357 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027736 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2417 %
Double Excitation Contribution (+/-): 0.1074 % / 0.6509 %
||T1||/||T2|| : 11.4400
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 | | 0.897264 |
| 2 2 | 1 1 | 17 | | -0.241649 |
| 3 3 | 1 1 | 20 | | -0.241648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.018325 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020089 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020959 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018599 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020959 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5043 %
Double Excitation Contribution (+/-): 0.1147 % / 0.3810 %
||T1||/||T2|| : 14.1680
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 | | 0.324180 |
| 2 2 | 1 1 | 17 | | 0.645581 |
| 3 3 | 1 1 | 20 | | 0.645583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005342 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008490 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005248 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002878 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002951 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.004153 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.008279 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003253 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003014 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005904 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003407 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005099 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005198 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002888 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003654 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003989 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003145 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002916 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006007 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006084 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007417 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006325 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.010346 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002833 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005031 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006079 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005594 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003862 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003854 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006388 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004734 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005904 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003407 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005099 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005198 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002888 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003654 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003989 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003145 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002916 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006007 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006084 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007418 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006325 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.010346 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002833 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005031 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006079 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005594 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003862 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003854 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006388 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004734 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003764 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012416 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004056 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004056 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006969 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003764 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003282 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008317 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005377 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008940 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003260 |
| 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.002990 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008932 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004732 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012856 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005620 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005347 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007394 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003858 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009801 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004485 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005686 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008009 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005221 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003404 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003989 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012856 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003862 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009801 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003854 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003404 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003404 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003389 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005584 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004175 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003389 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005584 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011314 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004175 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003282 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008317 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005377 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008940 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003260 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003989 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012856 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003862 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009801 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003854 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003404 |
| 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.002990 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008932 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004732 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012856 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005620 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005347 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007394 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003858 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009801 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004485 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005686 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008009 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005221 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003404 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003389 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005584 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004175 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003404 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003389 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005584 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004175 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.002816
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= 0.719765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585337 15.927832
2 0.719778 19.586146
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.107560807002244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5842 %
Double Excitation Contribution (+/-): 0.2451 % / 1.1707 %
||T1||/||T2|| : 8.3445
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 | | 0.977586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037762 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027702 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033331 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027702 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2418 %
Double Excitation Contribution (+/-): 0.1074 % / 0.6508 %
||T1||/||T2|| : 11.4407
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 | | 0.897262 |
| 2 2 | 1 1 | 17 | | -0.241650 |
| 3 3 | 1 1 | 20 | | -0.241650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.018325 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020088 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020958 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018599 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020958 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017415
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585392 15.929335
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.241946170604876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5912 %
Double Excitation Contribution (+/-): 0.2439 % / 1.1648 %
||T1||/||T2|| : 8.3657
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 | | 0.977625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037667 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027598 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033244 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027598 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023738
*******************************************************************************
--------------------------
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= 0.858898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4179770762 11.3737348116
2 0.6236510832 16.9704092392
3 0.8575797189 23.3359312207
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.409361392405742
@@ 2 2 -459.203687385364162
@@ 2 3 -458.969758749746404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution : 3.1494 %
||T1||/||T2|| : 5.5455
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 | | 0.981403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054673 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044483 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041418 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073793 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3896 %
Double Excitation Contribution : 2.6104 %
||T1||/||T2|| : 6.1081
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 | | 0.972723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.058728 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042078 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034189 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035557 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8045 %
Double Excitation Contribution : 4.1955 %
||T1||/||T2|| : 4.7786
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 | | 0.966846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.060233 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.045084 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053066 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040966
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= 0.857580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417978 11.373747
2 0.623652 16.970440
3 0.857580 23.335947
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.969758159323078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution : 3.1494 %
||T1||/||T2|| : 5.5455
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 | | 0.981403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054673 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044483 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041418 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073793 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3896 %
Double Excitation Contribution : 2.6104 %
||T1||/||T2|| : 6.1081
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 | | 0.972723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.058728 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042078 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034189 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035557 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8045 %
Double Excitation Contribution : 4.1955 %
||T1||/||T2|| : 4.7786
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 | | 0.966846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.060233 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.045084 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053066 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040966
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= 0.623652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418096 11.376978
2 0.623850 16.975818
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= 0.623850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418096 11.376976
2 0.623850 16.975814
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 -459.203488758044557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8733 %
Double Excitation Contribution : 3.1267 %
||T1||/||T2|| : 5.5662
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 | | 0.981519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054337 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044265 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041210 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073464 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3995 %
Double Excitation Contribution : 2.6005 %
||T1||/||T2|| : 6.1199
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 | | 0.972770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.058572 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042009 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034157 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035456 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032252
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418192 11.379571
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.409146910194693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8903 %
Double Excitation Contribution : 3.1097 %
||T1||/||T2|| : 5.5819
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 | | 0.981605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054087 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044097 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041066 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073214 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035269
*******************************************************************************
--------------------------
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= 0.830295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4042975835 11.0014968790
2 0.5721694787 15.5695235173
3 0.8292800774 22.5658588030
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.423040885142370
@@ 2 2 -459.255168989943968
@@ 2 3 -458.998058391240136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.1943 % / 0.7061 %
||T1||/||T2|| : 10.4907
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 | | 0.988392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020984 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027828 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020863 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.0749 % / 0.4661 %
||T1||/||T2|| : 13.5600
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 | | 0.973618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019241 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017749 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015147 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1500 % / 0.8687 %
||T1||/||T2|| : 9.8572
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 | | 0.968719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
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= 0.829280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404297 11.001494
2 0.572170 15.569540
3 0.829280 22.565860
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.998058362911877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.1943 % / 0.7061 %
||T1||/||T2|| : 10.4907
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 | | 0.988392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020984 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027828 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020863 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.0749 % / 0.4661 %
||T1||/||T2|| : 13.5600
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 | | 0.973618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019241 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017749 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015147 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1500 % / 0.8687 %
||T1||/||T2|| : 9.8572
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 | | 0.968719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
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= 0.572170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404416 11.004712
2 0.572359 15.574668
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= 0.572359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404416 11.004713
2 0.572358 15.574666
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 -459.254980020315884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1066 %
Double Excitation Contribution (+/-): 0.1928 % / 0.7006 %
||T1||/||T2|| : 10.5324
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 | | 0.988427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020822 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027651 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020754 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4610 %
Double Excitation Contribution (+/-): 0.0746 % / 0.4644 %
||T1||/||T2|| : 13.5845
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 | | 0.973624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019198 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017730 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015127 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014683
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404487 11.006654
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.422851374431900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.1919 % / 0.6977 %
||T1||/||T2|| : 10.5555
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 | | 0.988450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020743 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027562 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020695 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018863
*******************************************************************************
--------------------------
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= 0.858898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4179770762 11.3737348116
2 0.6236510832 16.9704092392
3 0.8575797189 23.3359312207
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.409361392405742
@@ 3 2 -459.203687385364162
@@ 3 3 -458.969758749746404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution : 3.1494 %
||T1||/||T2|| : 5.5455
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 | | 0.981403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044483 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054673 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041418 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073793 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3896 %
Double Excitation Contribution : 2.6104 %
||T1||/||T2|| : 6.1081
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 | | 0.972723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035557 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042078 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034189 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.058728 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8045 %
Double Excitation Contribution : 4.1955 %
||T1||/||T2|| : 4.7786
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 | | 0.966846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.060233 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.045084 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053066 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040966
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= 0.857580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417978 11.373747
2 0.623652 16.970440
3 0.857580 23.335947
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.969758159323078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution : 3.1494 %
||T1||/||T2|| : 5.5455
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 | | 0.981403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044483 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054673 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041418 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073793 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3896 %
Double Excitation Contribution : 2.6104 %
||T1||/||T2|| : 6.1081
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 | | 0.972723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035557 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042078 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034189 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.058728 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8045 %
Double Excitation Contribution : 4.1955 %
||T1||/||T2|| : 4.7786
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 | | 0.966846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.060233 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.045084 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053066 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040966
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= 0.623652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418096 11.376978
2 0.623850 16.975818
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= 0.623850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418096 11.376976
2 0.623850 16.975814
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 -459.203488758044557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8733 %
Double Excitation Contribution : 3.1267 %
||T1||/||T2|| : 5.5662
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 | | 0.981519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044265 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054337 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041210 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073464 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3995 %
Double Excitation Contribution : 2.6005 %
||T1||/||T2|| : 6.1199
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 | | 0.972770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035456 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042009 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034157 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.058572 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032252
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418192 11.379571
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.409146910194693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8903 %
Double Excitation Contribution : 3.1097 %
||T1||/||T2|| : 5.5819
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 | | 0.981605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044097 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054087 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041066 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073214 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035269
*******************************************************************************
--------------------------
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= 0.830295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4042975835 11.0014968790
2 0.5721694787 15.5695235173
3 0.8292800774 22.5658588030
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.423040885142370
@@ 3 2 -459.255168989943968
@@ 3 3 -458.998058391240136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.1943 % / 0.7061 %
||T1||/||T2|| : 10.4907
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 | | 0.988392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027828 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020863 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032872 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.0749 % / 0.4661 %
||T1||/||T2|| : 13.5600
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 | | 0.973618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019241 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015147 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017749 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1500 % / 0.8687 %
||T1||/||T2|| : 9.8572
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 | | 0.968719 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
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= 0.829280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404297 11.001494
2 0.572170 15.569540
3 0.829280 22.565860
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.998058362911877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0995 %
Double Excitation Contribution (+/-): 0.1943 % / 0.7061 %
||T1||/||T2|| : 10.4907
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 | | 0.988392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027828 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020863 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032872 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.0749 % / 0.4661 %
||T1||/||T2|| : 13.5600
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 | | 0.973618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019241 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015147 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017749 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1500 % / 0.8687 %
||T1||/||T2|| : 9.8572
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 | | 0.968719 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
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= 0.572170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404416 11.004712
2 0.572359 15.574668
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= 0.572359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404416 11.004713
2 0.572358 15.574666
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 -459.254980020315884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1066 %
Double Excitation Contribution (+/-): 0.1928 % / 0.7006 %
||T1||/||T2|| : 10.5324
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 | | 0.988427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027651 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020754 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032714 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4610 %
Double Excitation Contribution (+/-): 0.0746 % / 0.4644 %
||T1||/||T2|| : 13.5845
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 | | 0.973624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019198 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015127 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017730 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014683
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404487 11.006654
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.422851374431900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.1919 % / 0.6977 %
||T1||/||T2|| : 10.5555
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 | | 0.988450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027562 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020695 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032631 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018863
*******************************************************************************
--------------------------
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= 0.931428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8404056802 22.8686018550
2 0.8419310693 22.9101098043
3 0.9294881765 25.2926598887
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.986932788456045
@@ 4 2 -458.985407399340602
@@ 4 3 -458.897850292137150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0959 %
Double Excitation Contribution : 2.9041 %
||T1||/||T2|| : 5.7822
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 | | 0.693021 |
| 3 2 | 1 1 | 3 | | -0.693021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007192 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021456 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007192 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011405 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011405 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022293 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007909 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021456 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022293 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007909 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015375 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016194 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031637 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031637 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011509 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021229 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021229 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009800 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011231 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031637 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021229 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015375 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016194 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011509 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009800 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031637 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021229 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011231 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031185 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018271 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031185 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018833 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007900 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026068 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018271 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031185 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031185 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018833 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008050 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018833 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007900 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007900 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018833 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007900 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026068 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008050 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026068 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026068 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022880 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019063 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007876 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022880 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012984 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019063 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022880 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022543 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007844 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007354 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007090 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014781 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019063 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022880 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009725 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012984 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019063 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012226 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022543 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008026 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014781 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009725 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022543 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007876 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022543 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012226 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007354 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008026 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007844 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007090 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014781 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.006817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9055 %
Double Excitation Contribution : 3.0945 %
||T1||/||T2|| : 5.5960
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 | | 0.694061 |
| 3 2 | 1 1 | 3 | | 0.694061 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.042263 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.042263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution : 2.6388 %
||T1||/||T2|| : 6.0742
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 | | 0.694322 |
| 3 2 | 2 1 | 4 | | -0.694323 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033722 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033722 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033722 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032489
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= 0.929488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840407 22.868641
2 0.841933 22.910157
3 0.929490 25.292701
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.897848767656399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0959 %
Double Excitation Contribution : 2.9041 %
||T1||/||T2|| : 5.7822
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 | | 0.693021 |
| 3 2 | 1 1 | 3 | | -0.693021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007192 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021456 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007192 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011405 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011405 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022293 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007909 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021456 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022293 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007909 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015375 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016194 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031637 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031637 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011509 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021229 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021229 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009800 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011231 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031637 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021229 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015375 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016194 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011509 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009800 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031637 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021229 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011231 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031185 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018271 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031185 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018833 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007900 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026068 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018271 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031185 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031185 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018833 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008050 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018833 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007900 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007900 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018833 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007900 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026068 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008050 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026068 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026068 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022880 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019063 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007876 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022880 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012984 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019063 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022880 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022543 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007844 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007354 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007090 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014781 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019063 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022880 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009725 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012984 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019063 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012226 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022543 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008026 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014781 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009725 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022543 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007876 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022543 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012226 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007354 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008026 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007844 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007090 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014781 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.006817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9055 %
Double Excitation Contribution : 3.0945 %
||T1||/||T2|| : 5.5960
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 | | 0.694061 |
| 3 2 | 1 1 | 3 | | 0.694061 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.042263 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.042263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution : 2.6388 %
||T1||/||T2|| : 6.0742
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 | | 0.694322 |
| 3 2 | 2 1 | 4 | | -0.694323 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033722 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033722 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033722 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032489
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= 0.841933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840474 22.870470
2 0.842014 22.912379
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.985324007606096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1004 %
Double Excitation Contribution : 2.8996 %
||T1||/||T2|| : 5.7868
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 | | 0.693038 |
| 3 2 | 1 1 | 3 | | -0.693038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007188 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021444 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007188 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011388 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011388 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022279 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007908 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021444 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022279 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007908 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015368 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016182 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031619 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031619 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011497 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021216 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021216 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009793 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011225 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031619 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021216 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015368 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016182 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011497 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009793 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031619 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021216 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011225 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031156 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018205 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031156 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018814 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007898 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026059 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018205 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031156 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031156 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018814 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008042 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018814 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007898 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007898 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018814 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007898 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026059 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008042 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026059 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026059 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022859 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019050 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007866 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022859 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012974 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019050 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022859 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022528 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007835 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007339 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007086 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014771 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019050 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022859 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009709 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012974 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019050 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012218 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022528 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008020 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014771 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009709 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022528 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007866 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022528 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012218 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007339 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008020 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007835 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007086 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014771 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.006811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9189 %
Double Excitation Contribution : 3.0811 %
||T1||/||T2|| : 5.6085
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 | | 0.694106 |
| 3 2 | 1 1 | 3 | | 0.694106 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.041897 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.041897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035106
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840475 22.870497
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.986863130589029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1004 %
Double Excitation Contribution : 2.8996 %
||T1||/||T2|| : 5.7868
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 | | 0.693038 |
| 3 2 | 1 1 | 3 | | -0.693038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007188 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021444 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007188 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011388 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011388 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022279 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007908 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021444 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022279 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007908 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015368 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016182 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031619 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031619 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011497 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021216 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021216 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009793 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011225 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031619 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021216 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015368 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016182 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011497 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009793 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031619 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021216 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011225 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031156 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018205 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031156 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018814 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007898 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026059 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018205 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031156 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031156 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018814 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008042 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018814 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007898 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007898 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018814 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007898 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026059 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008042 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026059 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026059 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022859 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019050 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007866 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022859 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012974 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019050 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022859 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022528 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007835 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007339 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007086 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014771 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019050 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022859 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009709 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012974 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019050 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012218 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022528 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008020 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014771 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009709 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022528 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007866 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022528 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012218 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007339 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008020 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007835 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007086 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014771 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.006811
*******************************************************************************
--------------------------
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= 0.891896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8056638549 21.9232286998
2 0.8416378649 22.9021313062
3 0.8901320298 24.2217246597
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.021674613711468
@@ 4 2 -458.985700603758801
@@ 4 3 -458.937206438841940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3456 %
Double Excitation Contribution (+/-): 0.0967 % / 0.5578 %
||T1||/||T2|| : 12.3209
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 | | 0.699800 |
| 3 2 | 1 1 | 3 | | 0.699800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003376 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010167 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003376 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005540 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004685 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005540 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010376 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003821 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004685 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010376 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003821 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004760 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003604 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007780 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010103 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005597 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007844 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006753 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005209 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015433 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003410 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006572 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003968 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007673 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004450 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004394 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010567 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004861 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004007 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005521 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005209 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015433 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003410 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004394 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010567 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004760 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003604 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007780 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010103 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006572 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005597 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003968 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007844 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007673 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004007 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006753 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005521 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004450 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006953 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009457 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003921 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011712 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016131 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004121 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004758 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005202 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009457 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003921 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016131 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006953 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009570 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004369 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003631 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004121 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009570 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008951 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003631 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013038 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004758 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004369 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009738 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013038 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005202 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004768 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003950 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004404 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011577 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006007 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007297 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009511 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003380 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003382 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012068 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004531 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004945 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003246 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006546 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003659 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004046 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004535 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003950 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004404 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011577 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004527 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006007 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007297 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009511 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003930 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003510 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005668 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005613 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007208 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003380 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003382 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004535 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004527 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005668 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004768 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012068 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005613 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003930 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003510 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004945 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003246 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004531 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006546 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003659 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007208 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004046 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0196 %
Double Excitation Contribution (+/-): 0.1539 % / 0.8266 %
||T1||/||T2|| : 10.0498
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 | | 0.700465 |
| 3 2 | 1 1 | 3 | | -0.700465 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023659 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.023990 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.023990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.0684 % / 0.4624 %
||T1||/||T2|| : 13.6889
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 | | 0.696933 |
| 3 2 | 2 1 | 4 | | 0.696933 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017350 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014572
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= 0.890132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805665 21.923256
2 0.841639 22.902156
3 0.890133 24.221754
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.937205365474085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3456 %
Double Excitation Contribution (+/-): 0.0967 % / 0.5578 %
||T1||/||T2|| : 12.3209
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 | | 0.699800 |
| 3 2 | 1 1 | 3 | | 0.699800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003376 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010167 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003376 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005540 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004685 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005540 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010376 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003821 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004685 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010376 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003821 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004760 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003604 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007780 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010103 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005597 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007844 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006753 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005209 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015433 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003410 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006572 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003968 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007673 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004450 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004394 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010567 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004861 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004007 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005521 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005209 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015433 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003410 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004394 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010567 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004760 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003604 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007780 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010103 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006572 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005597 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003968 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007844 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007673 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004007 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006753 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005521 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004450 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006953 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009457 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003921 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011712 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016131 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004121 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004758 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005202 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009457 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003921 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016131 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006953 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009570 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004369 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003631 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004121 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009570 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008951 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003631 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013038 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004758 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004369 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009738 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013038 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005202 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004768 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003950 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004404 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011577 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006007 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007297 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009511 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003380 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003383 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012068 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004531 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004945 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003246 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006546 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003659 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004046 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004535 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003950 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004404 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011577 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004527 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006007 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007297 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009511 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003930 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003510 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005668 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005613 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007208 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003380 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003383 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004535 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004527 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005668 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004768 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012068 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005613 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003930 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003510 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004945 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003246 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004531 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006546 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003659 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007208 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004046 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0196 %
Double Excitation Contribution (+/-): 0.1539 % / 0.8266 %
||T1||/||T2|| : 10.0498
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 | | 0.700465 |
| 3 2 | 1 1 | 3 | | -0.700465 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023659 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.023990 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.023990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.0684 % / 0.4624 %
||T1||/||T2|| : 13.6889
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 | | 0.696933 |
| 3 2 | 2 1 | 4 | | 0.696933 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017350 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014572
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= 0.841639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805692 21.923999
2 0.841687 22.903457
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.985651876163502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3456 %
Double Excitation Contribution (+/-): 0.0967 % / 0.5578 %
||T1||/||T2|| : 12.3209
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 | | 0.699800 |
| 3 2 | 1 1 | 3 | | 0.699800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003376 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010167 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003376 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005540 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004685 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005540 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010376 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003821 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004685 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010376 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003821 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004760 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003604 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007780 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010103 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005597 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007844 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006753 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005209 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015433 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003410 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006572 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003968 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007673 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004450 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004394 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010567 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004861 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004007 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005521 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005209 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015433 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003410 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004394 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010567 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004760 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003604 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007780 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010103 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006572 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005597 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003968 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007844 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007673 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004007 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006753 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005521 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004450 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006953 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009457 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003921 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011712 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016131 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004121 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004758 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005202 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009457 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003921 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016131 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006953 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009570 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004369 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003631 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004121 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009570 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008951 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003631 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013038 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004758 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004369 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009738 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013038 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005202 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004768 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003950 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004404 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011577 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006007 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007297 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009511 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003380 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003383 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012068 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004531 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004945 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003246 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006546 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003659 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004046 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004535 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003950 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004404 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011577 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004527 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006007 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007297 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009511 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003930 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003510 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005668 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005613 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007208 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003380 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003383 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004535 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004527 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005668 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004768 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012068 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005613 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003930 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003510 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004945 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003246 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004531 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006546 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003659 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007208 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004046 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0231 %
Double Excitation Contribution (+/-): 0.1531 % / 0.8238 %
||T1||/||T2|| : 10.0682
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 | | 0.700473 |
| 3 2 | 1 1 | 3 | | -0.700473 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023524 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.023823 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.023823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019767
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805733 21.925112
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.021605417491003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3467 %
Double Excitation Contribution (+/-): 0.0965 % / 0.5568 %
||T1||/||T2|| : 12.3313
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 | | 0.699805 |
| 3 2 | 1 1 | 3 | | 0.699805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003375 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010159 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003375 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005533 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004684 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005533 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010367 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003820 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004684 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010159 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010367 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003820 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004754 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003603 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007767 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010090 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005593 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007837 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006750 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005211 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015425 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003409 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006564 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003966 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007665 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004451 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004390 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010561 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004856 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004006 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005515 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005211 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015425 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003409 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004390 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010561 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004754 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003603 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007767 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010090 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006564 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005593 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003966 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004856 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007837 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007665 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004006 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006750 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005515 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004451 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006951 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009430 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003912 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011708 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016104 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004118 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004756 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005200 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009430 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003912 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016104 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006951 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009561 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004364 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003627 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004118 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009561 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008944 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003627 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013032 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004756 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004364 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009731 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013032 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005200 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004764 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003947 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004403 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011569 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006003 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007293 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009507 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003374 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003378 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012061 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004529 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004943 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003242 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006538 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003658 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004043 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003357 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004533 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003947 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004403 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011569 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004520 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006002 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007293 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009507 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003927 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003511 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005664 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005609 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007204 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003374 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003378 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004533 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004520 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005664 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004764 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012061 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005609 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003927 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003511 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004943 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003242 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004529 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006538 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003658 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007204 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004043 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003233
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.6668248704
Total MP2 energy: -459.8103010958
Total CC2 energy: -459.8105975113
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6119489 | 16.65198 | 134307.268 | 97.11 |
| ^1A1 | 2 | 0.8214578 | 22.35300 | 180289.142 | 97.89 |
| ^1A1 | 3 | 0.8490924 | 23.10498 | 186354.231 | 98.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5943166 | 16.17218 | 130437.410 | 99.16 |
| ^3A1 | 2 | 0.7260601 | 19.75710 | 159351.772 | 99.60 |
| ^3A1 | 3 | 0.7703955 | 20.96353 | 169082.268 | 99.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4223079 | 11.49158 | 92685.871 | 97.99 |
| ^1B1 | 2 | 0.6293409 | 17.12524 | 138124.352 | 98.56 |
| ^1B1 | 3 | 0.8682421 | 23.62607 | 190557.110 | 98.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4079301 | 11.10034 | 89530.315 | 99.37 |
| ^3B1 | 2 | 0.5759596 | 15.67266 | 126408.521 | 99.67 |
| ^3B1 | 3 | 0.8378510 | 22.79908 | 183887.032 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4223079 | 11.49158 | 92685.871 | 97.99 |
| ^1B2 | 2 | 0.6293409 | 17.12524 | 138124.352 | 98.56 |
| ^1B2 | 3 | 0.8682421 | 23.62607 | 190557.110 | 98.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4079301 | 11.10034 | 89530.315 | 99.37 |
| ^3B2 | 2 | 0.5759596 | 15.67266 | 126408.521 | 99.67 |
| ^3B2 | 3 | 0.8378510 | 22.79908 | 183887.032 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8484486 | 23.08746 | 186212.937 | 98.62 |
| ^1A2 | 2 | 0.8490919 | 23.10497 | 186354.139 | 98.61 |
| ^1A2 | 3 | 0.9369857 | 25.49668 | 205644.584 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8112806 | 22.07607 | 178055.505 | 99.64 |
| ^3A2 | 2 | 0.8508949 | 23.15403 | 186749.841 | 99.59 |
| ^3A2 | 3 | 0.8952659 | 24.36143 | 196488.158 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.1986485653
2 ^1A1 -458.9891397305
3 ^1A1 -458.9615051517
1 ^3A1 -459.2162809355
2 ^3A1 -459.0845374068
3 ^3A1 -459.0402020060
1 ^1B1 -459.3882896055
2 ^1B1 -459.1812566506
3 ^1B1 -458.9423554264
1 ^3B1 -459.4026673751
2 ^3B1 -459.2346379060
3 ^3B1 -458.9727465378
1 ^1B2 -459.3882896055
2 ^1B2 -459.1812566506
3 ^1B2 -458.9423554264
1 ^3B2 -459.4026673751
2 ^3B2 -459.2346379060
3 ^3B2 -458.9727465378
1 ^1A2 -458.9621489326
2 ^1A2 -458.9615055682
3 ^1A2 -458.8736118358
1 ^3A2 -458.9993169278
2 ^3A2 -458.9597026181
3 ^3A2 -458.9153315815
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8105975113
Total CCSD energy: -459.8253392516
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6026231 | 16.39821 | 132260.483 | 95.30 |
| ^1A1 | 2 | 0.8111141 | 22.07154 | 178018.975 | 95.83 |
| ^1A1 | 3 | 0.8441849 | 22.97144 | 185277.171 | 97.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5862686 | 15.95318 | 128671.077 | 98.73 |
| ^3A1 | 2 | 0.7208136 | 19.61434 | 158200.296 | 99.28 |
| ^3A1 | 3 | 0.7679525 | 20.89705 | 168546.091 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4191892 | 11.40672 | 92001.396 | 97.13 |
| ^1B1 | 2 | 0.6257862 | 17.02851 | 137344.201 | 97.53 |
| ^1B1 | 3 | 0.8588982 | 23.37181 | 188506.363 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4053669 | 11.03059 | 88967.751 | 99.18 |
| ^3B1 | 2 | 0.5738423 | 15.61504 | 125943.827 | 99.48 |
| ^3B1 | 3 | 0.8302951 | 22.59348 | 182228.708 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4191892 | 11.40672 | 92001.396 | 97.13 |
| ^1B2 | 2 | 0.6257862 | 17.02851 | 137344.201 | 97.53 |
| ^1B2 | 3 | 0.8588982 | 23.37181 | 188506.363 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4053669 | 11.03059 | 88967.751 | 99.18 |
| ^3B2 | 2 | 0.5738423 | 15.61504 | 125943.827 | 99.48 |
| ^3B2 | 3 | 0.8302951 | 22.59348 | 182228.708 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8424592 | 22.92448 | 184898.417 | 97.25 |
| ^1A2 | 2 | 0.8441848 | 22.97144 | 185277.151 | 97.25 |
| ^1A2 | 3 | 0.9314278 | 25.34544 | 204424.780 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8077454 | 21.97987 | 177279.628 | 99.39 |
| ^3A2 | 2 | 0.8436624 | 22.95722 | 185162.497 | 99.15 |
| ^3A2 | 3 | 0.8918957 | 24.26972 | 195748.484 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2227161446
2 ^1A1 -459.0142251145
3 ^1A1 -458.9811543393
1 ^3A1 -459.2390706832
2 ^3A1 -459.1045256581
3 ^3A1 -459.0573867489
1 ^1B1 -459.4061500429
2 ^1B1 -459.1995530227
3 ^1B1 -458.9664410567
1 ^3B1 -459.4199723493
2 ^3B1 -459.2514969453
3 ^3B1 -458.9950441574
1 ^1B2 -459.4061500429
2 ^1B2 -459.1995530227
3 ^1B2 -458.9664410567
1 ^3B2 -459.4199723493
2 ^3B2 -459.2514969453
3 ^3B2 -458.9950441574
1 ^1A2 -458.9828800683
2 ^1A2 -458.9811544304
3 ^1A2 -458.8939114101
1 ^3A2 -459.0175938273
2 ^3A2 -458.9816768294
3 ^3A2 -458.9334435234
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8253392516
Total CC3 energy: -459.8273384686
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6015304 | 16.36848 | 132020.666 | 94.75 |
| ^1A1 | 2 | 0.8097895 | 22.03549 | 177728.253 | 95.51 |
| ^1A1 | 3 | 0.8420138 | 22.91236 | 184800.662 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5853923 | 15.92933 | 128478.758 | 98.59 |
| ^3A1 | 2 | 0.7197777 | 19.58615 | 157972.935 | 99.24 |
| ^3A1 | 3 | 0.7665497 | 20.85888 | 168238.210 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4181916 | 11.37957 | 91782.437 | 96.89 |
| ^1B1 | 2 | 0.6238497 | 16.97581 | 136919.184 | 97.40 |
| ^1B1 | 3 | 0.8575803 | 23.33595 | 188217.121 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4044871 | 11.00665 | 88774.655 | 99.11 |
| ^3B1 | 2 | 0.5723584 | 15.57467 | 125618.158 | 99.46 |
| ^3B1 | 3 | 0.8292801 | 22.56586 | 182005.944 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4181916 | 11.37957 | 91782.437 | 96.89 |
| ^1B2 | 2 | 0.6238497 | 16.97581 | 136919.184 | 97.40 |
| ^1B2 | 3 | 0.8575803 | 23.33595 | 188217.121 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4044871 | 11.00665 | 88774.655 | 99.11 |
| ^3B2 | 2 | 0.5723584 | 15.57467 | 125618.158 | 99.46 |
| ^3B2 | 3 | 0.8292801 | 22.56586 | 182005.944 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8404753 | 22.87050 | 184463.013 | 97.10 |
| ^1A2 | 2 | 0.8420145 | 22.91238 | 184800.812 | 96.92 |
| ^1A2 | 3 | 0.9294897 | 25.29270 | 203999.408 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8057331 | 21.92511 | 176837.963 | 99.35 |
| ^3A2 | 2 | 0.8416866 | 22.90346 | 184728.853 | 99.02 |
| ^3A2 | 3 | 0.8901331 | 24.22175 | 195361.633 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2258080491
2 ^1A1 -459.0175489580
3 ^1A1 -458.9853246888
1 ^3A1 -459.2419461706
2 ^3A1 -459.1075608070
3 ^3A1 -459.0607887724
1 ^1B1 -459.4091469102
2 ^1B1 -459.2034887580
3 ^1B1 -458.9697581593
1 ^3B1 -459.4228513744
2 ^3B1 -459.2549800203
3 ^3B1 -458.9980583629
1 ^1B2 -459.4091469102
2 ^1B2 -459.2034887580
3 ^1B2 -458.9697581593
1 ^3B2 -459.4228513744
2 ^3B2 -459.2549800203
3 ^3B2 -458.9980583629
1 ^1A2 -458.9868631306
2 ^1A2 -458.9853240076
3 ^1A2 -458.8978487677
1 ^3A2 -459.0216054175
2 ^3A2 -458.9856518762
3 ^3A2 -458.9372053655
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 111.967 48.247
Date and time (Linux) : Thu Jan 16 08:26:17 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 52 seconds
Total wall time used in DALTON: 48.32 seconds
Date and time (Linux) : Thu Jan 16 08:26:17 2020
Host name : nazare094.cluster
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