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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-19.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 08:15:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.05322524 Isotope 1
1 : 0.00000000 0.00000000 -1.84677476 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 -1.8467747550
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.990273 0.000000 1.000000 0.000000
IC 0.990273 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 510343.13 MHz ( 17.023214 cm-1)
@ Nuclear repulsion energy : 8.947368421053 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 -0.94194559 -2.39418673 -7.98614729
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: 0.07 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
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
-0.263259 -0.222224 -0.069961 -0.016340
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 08:15:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.856389576 1.48D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002125
@ MULPOP H 0.13; Cl -0.13;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.997878715 2.94D-01 -1.41D-01 5 2 2 0
Virial theorem: -V/T = 1.998024
@ MULPOP H -0.04; Cl 0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.006268622 7.96D-02 -8.39D-03 5 2 2 0
Virial theorem: -V/T = 1.998723
@ MULPOP H -0.02; Cl 0.02;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.006996186 1.58D-02 -7.28D-04 5 2 2 0
Virial theorem: -V/T = 1.998558
@ MULPOP H -0.00; Cl 0.00;
-----------------------------------------------------------------------------
@ 5 -460.007034964 1.72D-03 -3.88D-05 5 2 2 0
Virial theorem: -V/T = 1.998558
@ MULPOP H 0.01; Cl -0.01;
-----------------------------------------------------------------------------
@ 6 -460.007035338 2.16D-04 -3.74D-07 5 2 2 0
Virial theorem: -V/T = 1.998562
@ MULPOP H 0.01; Cl -0.01;
-----------------------------------------------------------------------------
@ 7 -460.007035344 5.28D-05 -6.10D-09 5 2 2 0
Virial theorem: -V/T = 1.998562
@ MULPOP H 0.01; Cl -0.01;
-----------------------------------------------------------------------------
@ 8 -460.007035344 1.20D-05 -3.77D-10 5 2 2 0
Virial theorem: -V/T = 1.998562
@ MULPOP H 0.01; Cl -0.01;
-----------------------------------------------------------------------------
@ 9 -460.007035344 7.59D-07 -1.71D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.007035344200 7.59D-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 -104.83034889 -10.56539704 -8.03646148 -1.18485848 -0.67186636
0.20007702 0.48328644 0.73642572 0.97498498 1.01727144
1.55985097 3.11804021 3.32926695
2 B1 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302
3 B2 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302
4 A2 0.97498498
E(LUMO) : 0.20007702 au (symmetry 1)
- E(HOMO) : -0.47953224 au (symmetry 3)
------------------------------------------
gap : 0.67960926 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.007035344200
@ Nuclear repulsion: 8.947368421053
@ Electronic energy: -468.954403765253
@ Final gradient norm: 0.000000759445
Date and time (Linux) : Thu Jan 16 08:15:56 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0007 -0.0034 0.5245 -0.6575 -0.0755 1.3994
2 H :s -0.0001 -0.0021 0.0025 -0.2464 0.2711 -2.1125 -0.8007
3 H :pz -0.0000 0.0002 -0.0008 0.0560 -0.0333 -0.0115 -0.1373
4 Cl :s 1.0000 -0.0001 0.0000 -0.0021 -0.0016 -0.0256 0.0261
5 Cl :s 0.0001 -1.0022 0.0069 -0.0208 -0.0037 -0.1488 0.1649
6 Cl :s 0.0007 -0.0115 -0.0036 0.8577 0.3707 0.0603 0.1978
7 Cl :s 0.0003 0.0017 0.0009 -0.0914 0.2032 1.5797 -0.7062
8 Cl :pz -0.0001 0.0075 0.9999 0.0260 -0.0227 0.0039 -0.0630
9 Cl :pz 0.0000 0.0025 0.0003 -0.1471 0.7623 -0.2704 -0.2443
10 Cl :pz -0.0001 -0.0024 -0.0014 0.0746 -0.1303 -0.7803 1.0910
11 Cl :dxx -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971
12 Cl :dyy -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971
13 Cl :dzz -0.0003 0.0023 0.0002 0.0084 -0.0356 -0.0319 0.2654
Orbital 8 9 10 11 12 13
1 H :s 0.0183 0.0000 0.1588 1.7990 3.9537 -2.6876
2 H :s 0.0009 0.0000 -2.0843 -0.8456 -1.2976 1.9623
3 H :pz -0.1711 -0.0000 -0.2649 -0.5583 1.8922 -1.0485
4 Cl :s 0.1155 0.0000 -0.1933 0.0737 -0.0871 0.0846
5 Cl :s 0.7388 0.0000 -1.2688 0.4765 -0.8533 -0.0229
6 Cl :s 1.7059 -0.0000 -2.9411 0.8687 -2.8371 -2.2548
7 Cl :s -2.5024 -0.0000 5.3924 -1.6498 -0.3869 -1.2833
8 Cl :pz 0.1037 -0.0000 0.0858 -0.0783 0.5462 -0.3570
9 Cl :pz 1.2385 0.0000 0.9492 -0.1599 2.7967 -1.9076
10 Cl :pz -1.3827 0.0000 -1.9250 0.7949 -0.8220 1.1258
11 Cl :dxx 0.0799 -0.5000 -0.2489 0.3374 0.6432 0.9081
12 Cl :dyy 0.0799 0.5000 -0.2489 0.3374 0.6432 0.9081
13 Cl :dzz 0.3283 0.0000 -0.0463 -0.4426 -0.4209 1.5220
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0002 -0.0316 0.1139 -0.2833 1.2120
2 Cl :px 1.0000 0.0019 0.1835 0.0469 -0.0582
3 Cl :px -0.0019 -0.9689 1.7386 0.4486 -0.4372
4 Cl :px 0.0002 -0.0220 -2.0390 -0.3548 0.0018
5 Cl :dxz -0.0003 0.0201 -0.1110 0.8179 0.8297
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0002 -0.0316 0.1139 -0.2833 1.2120
2 Cl :py 1.0000 0.0019 0.1835 0.0469 -0.0582
3 Cl :py -0.0019 -0.9689 1.7386 0.4486 -0.4372
4 Cl :py 0.0002 -0.0220 -2.0390 -0.3548 0.0018
5 Cl :dyz -0.0003 0.0201 -0.1110 0.8179 0.8297
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 08:15:56 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.1614564028539007
Iter. 1: Coupled cluster CC2 energy : -460.1614560485820675
Iter. 2: Coupled cluster CC2 energy : -460.1618216372008305
Iter. 3: Coupled cluster CC2 energy : -460.1618269712532197
Iter. 4: Coupled cluster CC2 energy : -460.1618234756450647
Iter. 5: Coupled cluster CC2 energy : -460.1618234834849090
CC2 energy converged to within 0.10D-07 is -460.161823483485
Final 2-norm of the CC vector function: 1.69212768D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0070353442
Total MP2 energy: -460.1614564029
Total CC2 energy: -460.1618234835
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5743052245 15.6276401165
2 0.8099251080 22.0391832957
3 0.8554434393 23.2778000969
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.587518259025899
@@ 1 2 -459.351898375462952
@@ 1 3 -459.306380044175398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3502 %
Double Excitation Contribution : 2.6498 %
||T1||/||T2|| : 6.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.979936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.044052 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.041316 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.061635 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.039652 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.042884 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.035559 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.039652 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.042884 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.035559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8796 %
Double Excitation Contribution : 2.1204 %
||T1||/||T2|| : 6.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.912259 |
| 2 2 | 2 2 | 45 | | 0.228398 |
| 3 3 | 2 2 | 51 | | 0.228399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.038718 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.037728 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040011 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7105 %
Double Excitation Contribution : 1.2895 %
||T1||/||T2|| : 8.7493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.701344 |
| 3 3 | 1 2 | 50 | | -0.701343 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.027183 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.027183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022711
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5294351423 14.4066630708
2 0.7063227524 19.2200197919
3 0.7626736907 20.7534068234
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.632388341205171
@@ 1 2 -459.455500731082623
@@ 1 3 -459.399149792822698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3196 %
Double Excitation Contribution (+/-): 0.1822 % / 0.4982 %
||T1||/||T2|| : 12.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.955340 |
| 1 1 | 2 5 | 34 | | -0.236313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019930 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019803 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018600 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.017601 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.018903 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018600 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.017601 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.018903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5085 %
Double Excitation Contribution (+/-): 0.1132 % / 0.3783 %
||T1||/||T2|| : 14.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.241468 |
| 1 1 | 2 5 | 34 | | 0.931888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016969 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014407 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017978 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7737 %
Double Excitation Contribution (+/-): 0.0770 % / 0.1493 %
||T1||/||T2|| : 20.9965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | -0.210394 |
| 2 2 | 1 2 | 44 | | 0.668952 |
| 3 3 | 1 2 | 50 | | 0.668965 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.010611 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010611 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010422 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010613 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.010613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199774
Printed all double excitations greater than 0.009515
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3902255271 10.6185767454
2 0.6120051101 16.6535061901
3 0.8399018705 22.8548924957
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.771597956423648
@@ 2 2 -459.549818373357084
@@ 2 3 -459.321921613025722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8417 %
Double Excitation Contribution : 2.1583 %
||T1||/||T2|| : 6.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.035226 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040130 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048692 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.029659 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.042001 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.039094 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.031099 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.031099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2591 %
Double Excitation Contribution : 1.7409 %
||T1||/||T2|| : 7.5129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.975201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027531 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.032516 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.047596 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.030495 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9193 %
Double Excitation Contribution : 2.0807 %
||T1||/||T2|| : 6.8600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.981951 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042456 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.038271 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.031336 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029046 |
| 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | -0.029823 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028849
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3704826889 10.0813467902
2 0.5673827091 15.4392688916
3 0.8120441032 22.0968440881
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.791340794605787
@@ 2 2 -459.594440774378882
@@ 2 3 -459.349779380267819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4698 %
||T1||/||T2|| : 12.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.975186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.017548 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019201 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025066 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018981 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5492 %
Double Excitation Contribution (+/-): 0.1074 % / 0.3434 %
||T1||/||T2|| : 14.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970200 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.014737 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.014737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4616 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4065 %
||T1||/||T2|| : 13.5921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.976834 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.020920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014675
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3902255271 10.6185767454
2 0.6120051101 16.6535061901
3 0.8399018705 22.8548924957
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.771597956423591
@@ 3 2 -459.549818373357084
@@ 3 3 -459.321921613025722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8417 %
Double Excitation Contribution : 2.1583 %
||T1||/||T2|| : 6.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980789 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.031099 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.039094 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.035226 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040130 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.042001 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048692 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.029659 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.031099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2591 %
Double Excitation Contribution : 1.7409 %
||T1||/||T2|| : 7.5129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.975201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027531 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.030495 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.032516 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.047596 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9193 %
Double Excitation Contribution : 2.0807 %
||T1||/||T2|| : 6.8600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.981951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.029823 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.038271 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.031336 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.042456 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029046 |
| 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | 0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028849
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3704826889 10.0813467902
2 0.5673827091 15.4392688916
3 0.8120441032 22.0968440881
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.791340794605787
@@ 3 2 -459.594440774378882
@@ 3 3 -459.349779380267819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4698 %
||T1||/||T2|| : 12.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.975186 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.017548 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019201 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020117 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025066 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5492 %
Double Excitation Contribution (+/-): 0.1074 % / 0.3434 %
||T1||/||T2|| : 14.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970200 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.014737 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.014737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4616 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4065 %
||T1||/||T2|| : 13.5921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.976834 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.020920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014675
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8547664329 23.2593778162
2 0.8554435171 23.2778022128
3 0.9209963982 25.0615868485
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.307057050555727
@@ 4 2 -459.306379966418945
@@ 4 3 -459.240827085246508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5572 %
Double Excitation Contribution : 1.4428 %
||T1||/||T2|| : 8.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699639 |
| 3 2 | 1 2 | 9 | | -0.699634 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027128 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.027128 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.027128 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5563 %
Double Excitation Contribution : 1.4437 %
||T1||/||T2|| : 8.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700781 |
| 3 2 | 1 2 | 9 | | 0.700809 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.027162 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6444 %
Double Excitation Contribution : 1.3556 %
||T1||/||T2|| : 8.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700001 |
| 3 2 | 2 2 | 10 | | -0.699991 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.028706 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.028706 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.028706 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.028706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023286
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8172167354 22.2375985693
2 0.8575011544 23.3337933727
3 0.8816147334 23.9899572363
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.344606748101569
@@ 4 2 -459.304322329092656
@@ 4 3 -459.280208750065015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6229 %
Double Excitation Contribution (+/-): 0.0926 % / 0.2844 %
||T1||/||T2|| : 16.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703149 |
| 3 2 | 1 2 | 9 | | 0.703149 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.012812 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.012812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5711 %
Double Excitation Contribution (+/-): 0.0896 % / 0.3392 %
||T1||/||T2|| : 15.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703587 |
| 3 2 | 1 2 | 9 | | -0.703586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009984 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002925 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002925 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004247 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005517 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004247 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002784 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.005646 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002714 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005517 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009614 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.005646 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002714 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.005383 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008532 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007972 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004358 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.002928 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005684 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007972 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.003437 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.005308 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003131 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.005308 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006306 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005028 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003322 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005387 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003322 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005684 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007972 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.005308 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003322 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.005383 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006306 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.003437 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005028 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007972 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.005308 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003322 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004358 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005387 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.002928 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003131 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005016 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004695 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005558 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.005227 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010122 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.002662 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008881 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004036 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005016 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005016 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010654 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008881 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003330 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007890 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.003794 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.004077 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004036 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004734 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003329 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004731 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004696 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.003736 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004696 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005015 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004695 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.010122 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005227 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005558 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.003829 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007685 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007890 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.003736 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005227 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005227 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.003794 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003003 |
| 1 1 3 2 | 3 8 2 2 | 28 31 | (+) 1018 | 0.002666 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007969 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004798 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003535 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005684 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007969 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003552 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010612 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003563 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004548 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005100 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004799 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003621 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005947 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.004386 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003530 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006649 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003822 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007969 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004798 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.002627 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004778 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005390 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.002627 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004778 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003535 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005684 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007969 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003552 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003621 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004548 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005100 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004798 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010612 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005390 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006649 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003822 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005947 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.004386 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003530 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.002620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7052 %
Double Excitation Contribution (+/-): 0.0650 % / 0.2299 %
||T1||/||T2|| : 18.3891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700381 |
| 3 2 | 2 2 | 10 | | 0.700387 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.013569 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.013568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010860
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.1618234834849090
Iter. 1: Coupled cluster CCSD energy : -460.1734910769077942
Iter. 2: Coupled cluster CCSD energy : -460.1759443290620766
Iter. 3: Coupled cluster CCSD energy : -460.1760317451229980
Iter. 4: Coupled cluster CCSD energy : -460.1760325123958637
Iter. 5: Coupled cluster CCSD energy : -460.1760295141199890
Iter. 6: Coupled cluster CCSD energy : -460.1760302969464078
Iter. 7: Coupled cluster CCSD energy : -460.1760302889077252
CCSD energy converged to within 0.10D-07 is -460.176030288908
Final 2-norm of the CC vector function: 3.90596757D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1618234835
Total CCSD energy: -460.1760302889
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5678651868 15.4523977787
2 0.8010280486 21.7970819932
3 0.8496208769 23.1193601129
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.608165102063424
@@ 1 2 -459.375002240316064
@@ 1 3 -459.326409412051873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8674 %
Double Excitation Contribution : 4.1326 %
||T1||/||T2|| : 4.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051570 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.048597 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.076520 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044262 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.044593 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.046985 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044262 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.044593 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.046985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9506 %
Double Excitation Contribution : 4.0494 %
||T1||/||T2|| : 4.8677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.900707 |
| 2 2 | 2 2 | 45 | | 0.224735 |
| 3 3 | 2 2 | 51 | | 0.224735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.048589 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.055021 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046403 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2545 %
Double Excitation Contribution : 2.7455 %
||T1||/||T2|| : 5.9517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.696450 |
| 3 3 | 1 2 | 50 | | -0.696450 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.043002 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | -0.034037 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.043002 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | -0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033139
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5245921666 14.2748789977
2 0.7012073300 19.0808220670
3 0.7610167888 20.7083202316
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.651438122352772
@@ 1 2 -459.474822958924449
@@ 1 3 -459.415013500060184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.1865 % / 0.8017 %
||T1||/||T2|| : 10.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954914 |
| 1 1 | 2 5 | 34 | | -0.233865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.023655 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.024509 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021337 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020720 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.020960 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021337 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020720 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.020960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2055 %
Double Excitation Contribution (+/-): 0.1201 % / 0.6744 %
||T1||/||T2|| : 11.1744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.238149 |
| 1 1 | 2 5 | 34 | | 0.933675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022648 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019000 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022515 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6329 %
Double Excitation Contribution (+/-): 0.1054 % / 0.2617 %
||T1||/||T2|| : 16.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | -0.202924 |
| 2 2 | 1 2 | 44 | | 0.668962 |
| 3 3 | 1 2 | 50 | | 0.668964 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012311 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013163 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013163 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013163 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012117
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3873454315 10.5402053592
2 0.6076593268 16.5352514097
3 0.8303085883 22.5938460091
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.788684857382350
@@ 2 2 -459.568370962129620
@@ 2 3 -459.345721700607101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution : 3.0604 %
||T1||/||T2|| : 5.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.976023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040598 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.042521 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057842 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.044312 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.053375 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037157 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1540 %
Double Excitation Contribution : 2.8460 %
||T1||/||T2|| : 5.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.044087 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.066134 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036328 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9239 %
Double Excitation Contribution : 4.0761 %
||T1||/||T2|| : 4.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.040708 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.057612 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054657 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040379
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3682830526 10.0214916413
2 0.5645328911 15.3617213980
3 0.8044027107 21.8889112192
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.807747236343857
@@ 2 2 -459.611497397839969
@@ 2 3 -459.371627578250411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.1743 % / 0.6659 %
||T1||/||T2|| : 10.8631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.020966 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020844 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.029720 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018368 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.1040 % / 0.5526 %
||T1||/||T2|| : 12.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016687 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016806 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018915 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.1443 % / 0.8457 %
||T1||/||T2|| : 10.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.976169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.023332 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.021231 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.030819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019900
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3873454315 10.5402053592
2 0.6076593268 16.5352514097
3 0.8303085883 22.5938460091
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.788684857382350
@@ 3 2 -459.568370962129620
@@ 3 3 -459.345721700607101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution : 3.0604 %
||T1||/||T2|| : 5.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.976023 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037157 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.053375 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040598 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.042521 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.044312 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057842 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1540 %
Double Excitation Contribution : 2.8460 %
||T1||/||T2|| : 5.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969679 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036328 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.044087 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.066134 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9239 %
Double Excitation Contribution : 4.0761 %
||T1||/||T2|| : 4.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971869 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.040708 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054657 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045497 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.057612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040379
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3682830526 10.0214916413
2 0.5645328911 15.3617213980
3 0.8044027107 21.8889112192
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.807747236343857
@@ 3 2 -459.611497397839969
@@ 3 3 -459.371627578250411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.1743 % / 0.6659 %
||T1||/||T2|| : 10.8631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974262 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.020966 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020844 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021779 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.029720 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.1040 % / 0.5526 %
||T1||/||T2|| : 12.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016687 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018915 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016806 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.1443 % / 0.8457 %
||T1||/||T2|| : 10.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.976169 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.023332 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.021231 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.030819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019900
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8478100150 23.0700840549
2 0.8496206825 23.1193548243
3 0.9154110865 24.9096027852
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.328220273919385
@@ 4 2 -459.326409606403899
@@ 4 3 -459.260619202394764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0710 %
Double Excitation Contribution : 2.9290 %
||T1||/||T2|| : 5.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694732 |
| 3 2 | 1 2 | 9 | | -0.694732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023627 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013242 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013242 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017116 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008727 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023627 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017116 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008727 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.015629 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033697 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033697 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007071 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018661 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018661 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016750 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012641 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012670 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033697 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018661 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016750 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.015629 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007071 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012641 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033697 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018661 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012670 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034162 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.014610 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014756 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027254 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010093 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.014281 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034162 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034162 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.014281 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.014610 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008447 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.014610 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014756 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014756 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034162 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.014610 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014756 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027254 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010093 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008447 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027254 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027254 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010093 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010093 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024633 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016386 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024633 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.021557 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008290 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.014520 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.006853 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012814 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016386 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.021557 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007356 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007301 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.014520 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024633 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016386 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.006943 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.006943 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024633 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.021557 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012814 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016386 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.021557 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008290 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.014520 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007356 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007301 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014520 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.006853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.006846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9066 %
Double Excitation Contribution : 3.0934 %
||T1||/||T2|| : 5.5971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695203 |
| 3 2 | 1 2 | 9 | | 0.695203 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042926 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4392 %
Double Excitation Contribution : 2.5608 %
||T1||/||T2|| : 6.1685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.696169 |
| 3 2 | 2 2 | 10 | | -0.696169 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036068 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036068 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036068 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032005
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8129707178 22.1220585547
2 0.8488537514 23.0984855684
3 0.8779126845 23.8892193619
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.363059571062138
@@ 4 2 -459.327176537472553
@@ 4 3 -459.298117604364677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3504 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5507 %
||T1||/||T2|| : 12.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702306 |
| 3 2 | 1 2 | 9 | | 0.702306 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.016304 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.016304 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017193 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9947 %
Double Excitation Contribution (+/-): 0.1305 % / 0.8748 %
||T1||/||T2|| : 9.9234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702129 |
| 3 2 | 1 2 | 9 | | -0.702129 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.020702 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.026977 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.026977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4651 %
Double Excitation Contribution (+/-): 0.0705 % / 0.4644 %
||T1||/||T2|| : 13.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700045 |
| 3 2 | 2 2 | 10 | | 0.700045 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018759 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014627
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.1760302889077252
Iter. 1: Coupled cluster CC3 energy : -460.1782062900866208
Iter. 2: Coupled cluster CC3 energy : -460.1783440446527038
Iter. 3: Coupled cluster CC3 energy : -460.1783701067395782
Iter. 4: Coupled cluster CC3 energy : -460.1783699922823985
Iter. 5: Coupled cluster CC3 energy : -460.1783697170435516
Iter. 6: Coupled cluster CC3 energy : -460.1783696518203897
Iter. 7: Coupled cluster CC3 energy : -460.1783696175741056
Iter. 8: Coupled cluster CC3 energy : -460.1783696188027193
CC3 energy converged to within 0.10D-07 is -460.178369618803
Final 2-norm of the CC vector function: 1.07741387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1760302889
Total CC3 energy: -460.1783696188
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.849621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5664486698 15.4138523897
2 0.7993066237 21.7502396386
3 0.8469541761 23.0467954934
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.611920948983368
@@ 1 2 -459.379062995120535
@@ 1 3 -459.331415442729792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2970 %
Double Excitation Contribution : 4.7030 %
||T1||/||T2|| : 4.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054726 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.056142 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081186 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046418 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048742 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050415 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046418 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048742 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5287 %
Double Excitation Contribution : 4.4713 %
||T1||/||T2|| : 4.6222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.898005 |
| 2 2 | 2 2 | 45 | | 0.223546 |
| 3 3 | 2 2 | 51 | | 0.223546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050446 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057704 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048126 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2712 %
Double Excitation Contribution : 3.7288 %
||T1||/||T2|| : 5.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.692711 |
| 3 3 | 1 2 | 50 | | -0.692711 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.068600 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.068600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038620
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= 0.846954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566449 15.413868
2 0.799308 21.750288
3 0.846957 23.046870
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.331412696240932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2970 %
Double Excitation Contribution : 4.7030 %
||T1||/||T2|| : 4.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054726 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.056142 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081186 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046418 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048742 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050415 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046418 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048742 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5287 %
Double Excitation Contribution : 4.4713 %
||T1||/||T2|| : 4.6222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.898005 |
| 2 2 | 2 2 | 45 | | 0.223546 |
| 3 3 | 2 2 | 51 | | 0.223546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050446 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057704 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048126 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2712 %
Double Excitation Contribution : 3.7288 %
||T1||/||T2|| : 5.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.692711 |
| 3 3 | 1 2 | 50 | | -0.692711 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.068600 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.068600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038620
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= 0.799308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566483 15.414789
2 0.799348 21.751370
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.379021467198129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3077 %
Double Excitation Contribution : 4.6923 %
||T1||/||T2|| : 4.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054666 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.055980 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081110 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046377 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048659 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050355 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046377 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048659 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5339 %
Double Excitation Contribution : 4.4661 %
||T1||/||T2|| : 4.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.898031 |
| 2 2 | 2 2 | 45 | | 0.223552 |
| 3 3 | 2 2 | 51 | | 0.223552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050413 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057671 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048097 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042266
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566631 15.418821
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566631 15.418820
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 -459.611738380290490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3539 %
Double Excitation Contribution : 4.6461 %
||T1||/||T2|| : 4.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054431 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.055291 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.080799 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046226 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048333 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050094 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046226 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048333 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043110
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.761017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237664151 14.2524091585
2 0.7002199196 19.0539532636
3 0.7594393315 20.6653954330
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.654603203668557
@@ 1 2 -459.478149699205744
@@ 1 3 -459.418930287324429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.2052 % / 0.8934 %
||T1||/||T2|| : 9.4882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954401 |
| 1 1 | 2 5 | 34 | | -0.233363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025140 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025977 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022252 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022342 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022435 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022252 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022342 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1362 %
Double Excitation Contribution (+/-): 0.1295 % / 0.7343 %
||T1||/||T2|| : 10.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.236424 |
| 1 1 | 2 5 | 34 | | 0.933274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023527 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019801 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023238 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6100 %
Double Excitation Contribution (+/-): 0.1107 % / 0.2793 %
||T1||/||T2|| : 15.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | -0.201593 |
| 2 2 | 1 2 | 44 | | 0.669254 |
| 3 3 | 1 2 | 50 | | 0.669255 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012536 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013375 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013375 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013375 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012490
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= 0.759439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523766 14.252396
2 0.700220 19.053958
3 0.759440 20.665416
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 -459.418929514981471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.2052 % / 0.8934 %
||T1||/||T2|| : 9.4882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954401 |
| 1 1 | 2 5 | 34 | | -0.233362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025140 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025977 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022252 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022342 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022435 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022252 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022342 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1362 %
Double Excitation Contribution (+/-): 0.1295 % / 0.7343 %
||T1||/||T2|| : 10.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.236422 |
| 1 1 | 2 5 | 34 | | 0.933275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023527 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019801 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023239 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6100 %
Double Excitation Contribution (+/-): 0.1107 % / 0.2793 %
||T1||/||T2|| : 15.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | -0.201592 |
| 2 2 | 1 2 | 44 | | 0.669254 |
| 3 3 | 1 2 | 50 | | 0.669255 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012536 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013375 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013375 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013375 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012490
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= 0.700220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523791 14.253081
2 0.700252 19.054818
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.478117923477157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9034 %
Double Excitation Contribution (+/-): 0.2048 % / 0.8918 %
||T1||/||T2|| : 9.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954414 |
| 1 1 | 2 5 | 34 | | -0.233361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025112 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025953 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022234 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022313 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022411 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022234 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022313 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1374 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7333 %
||T1||/||T2|| : 10.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.236446 |
| 1 1 | 2 5 | 34 | | 0.933279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023515 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019787 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023226 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018575
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523871 14.255258
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.654498513690498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9099 %
Double Excitation Contribution (+/-): 0.2038 % / 0.8864 %
||T1||/||T2|| : 9.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954454 |
| 1 1 | 2 5 | 34 | | -0.233340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025024 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025874 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022187 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022212 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022327 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022187 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022212 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.830309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3860453001 10.5048269829
2 0.6056717423 16.4811664853
3 0.8286276965 22.5481066165
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.792324318725434
@@ 2 2 -459.572697876487268
@@ 2 3 -459.349741922301973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5804 %
Double Excitation Contribution : 3.4196 %
||T1||/||T2|| : 5.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047801 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045685 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.061059 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047762 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.057139 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037999 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.968517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045830 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069329 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036934 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.969084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.054619 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046470 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.060706 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.056192 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
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= 0.828628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386046 10.504844
2 0.605673 16.481202
3 0.828629 22.548135
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 -459.349740885498193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5804 %
Double Excitation Contribution : 3.4196 %
||T1||/||T2|| : 5.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047801 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045685 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.061059 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047762 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.057139 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037999 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.968517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045830 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069329 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036934 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.969084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.054619 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046470 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.060706 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.056192 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
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= 0.605673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386173 10.508293
2 0.605859 16.486259
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= 0.605859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386173 10.508291
2 0.605859 16.486256
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 -459.572510848274362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution : 3.3918 %
||T1||/||T2|| : 5.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047148 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045480 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060797 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047476 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.056862 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037936 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9409 %
Double Excitation Contribution : 3.0591 %
||T1||/||T2|| : 5.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.968606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045707 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069135 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036895 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034981
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386287 10.511403
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386287 10.511402
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.792082697487501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6315 %
Double Excitation Contribution : 3.3685 %
||T1||/||T2|| : 5.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.046628 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045297 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060580 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047241 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.056626 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037882 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036707
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.804403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3672392893 9.9930893994
2 0.5629985098 15.3199687598
3 0.8029098306 21.8482878862
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.811130329457399
@@ 2 2 -459.615371109003149
@@ 2 3 -459.375459788210890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0637 %
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
||T1||/||T2|| : 10.2863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024483 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022416 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031511 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019928 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2822 %
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
||T1||/||T2|| : 11.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017510 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019221 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8540 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
||T1||/||T2|| : 9.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.975155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033111 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.026480 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021410
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= 0.802910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367239 9.993083
2 0.562999 15.319984
3 0.802910 21.848293
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 -459.375459581960342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0637 %
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
||T1||/||T2|| : 10.2863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024483 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022416 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031511 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019928 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2822 %
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
||T1||/||T2|| : 11.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017510 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019221 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8540 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
||T1||/||T2|| : 9.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.975155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033111 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.026480 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021410
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= 0.562999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367359 9.996348
2 0.563170 15.324632
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= 0.563170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367359 9.996348
2 0.563170 15.324631
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 -459.615199783278342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.1926 % / 0.7358 %
||T1||/||T2|| : 10.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024150 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022305 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031359 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019786 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2872 %
Double Excitation Contribution (+/-): 0.1141 % / 0.5987 %
||T1||/||T2|| : 11.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016961 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017459 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019201 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016886
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367449 9.998792
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.810920767908328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0771 %
Double Excitation Contribution (+/-): 0.1915 % / 0.7314 %
||T1||/||T2|| : 10.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.023914 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022229 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031253 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019691 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019213
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.830309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3860453001 10.5048269829
2 0.6056717423 16.4811664853
3 0.8286276965 22.5481066165
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.792324318725434
@@ 3 2 -459.572697876487268
@@ 3 3 -459.349741922301973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5804 %
Double Excitation Contribution : 3.4196 %
||T1||/||T2|| : 5.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973919 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037999 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.057139 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047801 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045685 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047762 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.061059 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.968517 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036934 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045830 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069329 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.969084 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.054619 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046470 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.056192 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046282 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
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= 0.828628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386046 10.504844
2 0.605673 16.481202
3 0.828629 22.548135
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 -459.349740885498193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5804 %
Double Excitation Contribution : 3.4196 %
||T1||/||T2|| : 5.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973919 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037999 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.057139 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047801 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045685 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047762 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.061059 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.968517 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036934 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045830 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069329 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.969084 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.054619 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046470 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.056192 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046282 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
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= 0.605673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386173 10.508293
2 0.605859 16.486259
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= 0.605859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386173 10.508291
2 0.605859 16.486256
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 -459.572510848274419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution : 3.3918 %
||T1||/||T2|| : 5.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037936 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.056862 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047148 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045480 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047476 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060797 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9409 %
Double Excitation Contribution : 3.0591 %
||T1||/||T2|| : 5.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.968606 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036895 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045707 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069135 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034981
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386287 10.511403
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386287 10.511402
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.792082697487501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6315 %
Double Excitation Contribution : 3.3685 %
||T1||/||T2|| : 5.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974213 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037882 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.056626 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.046628 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045297 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047241 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060580 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036707
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.804403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3672392893 9.9930893994
2 0.5629985098 15.3199687598
3 0.8029098306 21.8482878862
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.811130329457399
@@ 3 2 -459.615371109003149
@@ 3 3 -459.375459788210890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0637 %
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
||T1||/||T2|| : 10.2863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973392 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024483 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022416 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023444 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031511 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2822 %
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
||T1||/||T2|| : 11.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019221 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017510 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8540 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
||T1||/||T2|| : 9.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.975155 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033111 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.026480 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.032342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021410
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= 0.802910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367239 9.993083
2 0.562999 15.319984
3 0.802910 21.848293
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 -459.375459581960342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0637 %
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
||T1||/||T2|| : 10.2863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973392 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024483 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022416 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023444 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031511 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2822 %
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
||T1||/||T2|| : 11.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019221 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017510 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8540 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
||T1||/||T2|| : 9.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.975155 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033111 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.026480 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.032342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021410
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= 0.562999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367359 9.996348
2 0.563170 15.324632
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= 0.563170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367359 9.996348
2 0.563170 15.324631
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 -459.615199783278342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.1926 % / 0.7358 %
||T1||/||T2|| : 10.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973467 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024150 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022305 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023301 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031359 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2872 %
Double Excitation Contribution (+/-): 0.1141 % / 0.5987 %
||T1||/||T2|| : 11.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016961 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019201 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017459 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016886
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367449 9.998792
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.810920767908328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0771 %
Double Excitation Contribution (+/-): 0.1915 % / 0.7314 %
||T1||/||T2|| : 10.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.023914 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022229 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023205 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031253 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019213
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.915411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8456399870 23.0110345885
2 0.8468732667 23.0445938363
3 0.9133077844 24.8523690242
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.332729631841403
@@ 4 2 -459.331496352141301
@@ 4 3 -459.265061834369533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8830 %
Double Excitation Contribution : 3.1170 %
||T1||/||T2|| : 5.5752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693941 |
| 3 2 | 1 2 | 9 | | -0.693941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024088 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013801 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013801 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017525 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008694 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024088 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017525 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008694 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016067 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034234 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034234 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007393 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018986 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018986 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017094 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012983 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012838 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034234 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018986 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017094 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016067 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007393 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012983 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034234 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018986 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012838 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035276 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015923 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014791 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027722 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010005 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019172 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035276 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035276 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019172 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015923 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009165 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015923 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014791 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014791 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035276 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015923 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014791 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027722 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010005 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009165 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027722 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027722 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010005 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010005 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025345 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016958 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025345 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022178 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008477 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015053 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013267 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016958 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022178 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007870 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007626 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015053 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025345 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016958 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007366 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007366 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025345 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022178 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013267 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016958 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022178 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008477 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015053 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007870 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007626 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.007062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6786 %
Double Excitation Contribution : 4.3214 %
||T1||/||T2|| : 4.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.690567 |
| 3 2 | 1 2 | 9 | | 0.690567 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.069168 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.069505 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.069505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3192 %
Double Excitation Contribution : 2.6808 %
||T1||/||T2|| : 6.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695532 |
| 3 2 | 2 2 | 10 | | -0.695532 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036740 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036740 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036740 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032746
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= 0.913308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845642 23.011078
2 0.846876 23.044662
3 0.913310 24.852417
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 -459.265060078497129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8830 %
Double Excitation Contribution : 3.1170 %
||T1||/||T2|| : 5.5752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693942 |
| 3 2 | 1 2 | 9 | | -0.693942 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024088 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013801 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013801 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017525 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008694 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024088 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017525 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008694 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016067 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034234 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034234 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007393 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018986 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018986 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017094 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012983 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012838 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034234 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018986 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017094 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016067 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007393 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012983 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034234 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018986 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012838 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035276 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015923 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014791 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027722 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010005 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019172 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035276 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035276 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019172 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015923 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009165 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015923 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014791 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014791 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035276 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015923 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014791 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027722 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010005 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009165 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027722 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027722 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010005 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010005 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025345 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016958 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025345 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022178 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008477 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015053 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013267 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016958 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022178 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007870 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007626 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015053 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025345 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016958 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007366 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007366 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025345 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022178 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013267 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016958 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022178 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008477 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015053 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007870 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007626 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.007062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6786 %
Double Excitation Contribution : 4.3214 %
||T1||/||T2|| : 4.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.690567 |
| 3 2 | 1 2 | 9 | | 0.690567 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.069168 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.069505 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.069505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3192 %
Double Excitation Contribution : 2.6808 %
||T1||/||T2|| : 6.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695532 |
| 3 2 | 2 2 | 10 | | -0.695532 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036740 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036740 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036740 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032746
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= 0.846876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845695 23.012525
2 0.846957 23.046885
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 -459.331412164050732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8871 %
Double Excitation Contribution : 3.1129 %
||T1||/||T2|| : 5.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693957 |
| 3 2 | 1 2 | 9 | | -0.693957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024075 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013787 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013787 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017516 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008695 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024075 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017516 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008695 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016054 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034219 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034219 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007387 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018978 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018978 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017080 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012973 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012833 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034219 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018978 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017080 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016054 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007387 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012973 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034219 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018978 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012833 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035248 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015907 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014787 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027713 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010006 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019105 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035248 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035248 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019105 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015907 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009157 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015907 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014787 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014787 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035248 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015907 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014787 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027713 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010006 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009157 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027713 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027713 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010006 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010006 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025329 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016947 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025329 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022167 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008473 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015042 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013257 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016947 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022167 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007862 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007620 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015042 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025329 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016947 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007349 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007349 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025329 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022167 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013257 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016947 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022167 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008473 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015042 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007862 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007620 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.007057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7472 %
Double Excitation Contribution : 4.2528 %
||T1||/||T2|| : 4.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.690820 |
| 3 2 | 1 2 | 9 | | 0.690820 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.066983 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.068351 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.068351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041245
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845696 23.012548
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 -459.332674011649544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8871 %
Double Excitation Contribution : 3.1129 %
||T1||/||T2|| : 5.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693957 |
| 3 2 | 1 2 | 9 | | -0.693957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024075 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013787 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013787 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017516 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008695 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024075 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017516 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008695 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016054 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034219 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034219 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007387 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018978 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018978 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017080 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012973 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012833 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034219 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018978 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017080 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016054 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007387 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012973 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034219 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018978 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012833 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035248 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015907 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014787 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027713 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010006 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019105 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035248 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035248 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019105 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015907 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009157 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015907 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014787 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014787 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035248 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015907 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014787 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027713 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010006 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009157 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027713 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027713 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010006 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010006 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025329 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016947 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025329 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022167 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008473 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015042 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013257 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016947 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022167 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007862 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007620 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015042 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025329 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016947 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007349 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007349 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025329 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022167 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013257 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016947 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022167 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008473 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015042 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007862 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007620 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.007057
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.877913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8107512099 22.0616626703
2 0.8453580433 23.0033625107
3 0.8733122816 23.7640360298
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.367618408938597
@@ 4 2 -459.333011575521539
@@ 4 3 -459.305057337207643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2991 %
Double Excitation Contribution (+/-): 0.1018 % / 0.5991 %
||T1||/||T2|| : 11.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702024 |
| 3 2 | 1 2 | 9 | | 0.702024 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0828 %
Double Excitation Contribution (+/-): 0.1250 % / 2.7922 %
||T1||/||T2|| : 5.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694629 |
| 3 2 | 1 2 | 9 | | -0.694629 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.102990 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.067287 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.067287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1344 %
Double Excitation Contribution (+/-): 1.8708 % / 70.9948 %
||T1||/||T2|| : 0.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.359674 |
| 3 2 | 1 2 | 9 | | -0.359674 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.706861 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.283205 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.283205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.104181
Printed all double excitations greater than 0.170723
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= 0.873312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810754 22.061736
2 0.845371 23.003705
3 0.873472 23.768370
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= 0.873472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810754 22.061734
2 0.845370 23.003693
3 0.873466 23.768222
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.304903493917720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2991 %
Double Excitation Contribution (+/-): 0.1018 % / 0.5991 %
||T1||/||T2|| : 11.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702024 |
| 3 2 | 1 2 | 9 | | 0.702024 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1029 %
Double Excitation Contribution (+/-): 0.1252 % / 2.7719 %
||T1||/||T2|| : 5.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694707 |
| 3 2 | 1 2 | 9 | | -0.694707 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.102375 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.067044 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.067044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9650 %
Double Excitation Contribution (+/-): 1.8739 % / 71.1611 %
||T1||/||T2|| : 0.6076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.358426 |
| 3 2 | 1 2 | 9 | | -0.358426 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.707526 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.283733 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.283733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.103856
Printed all double excitations greater than 0.170921
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= 0.845370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810770 22.062178
2 0.845457 23.006043
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.332913078601791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2991 %
Double Excitation Contribution (+/-): 0.1018 % / 0.5991 %
||T1||/||T2|| : 11.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702024 |
| 3 2 | 1 2 | 9 | | 0.702024 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2236 %
Double Excitation Contribution (+/-): 0.1261 % / 2.6503 %
||T1||/||T2|| : 5.9175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695159 |
| 3 2 | 1 2 | 9 | | -0.695159 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.098681 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.065522 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.065522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.033325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.810770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810808 22.063199
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.367561940905944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3001 %
Double Excitation Contribution (+/-): 0.1017 % / 0.5982 %
||T1||/||T2|| : 11.9110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702027 |
| 3 2 | 1 2 | 9 | | 0.702027 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018499 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016732
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0070353442
Total MP2 energy: -460.1614564029
Total CC2 energy: -460.1618234835
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5743052 | 15.62764 | 126045.426 | 97.35 |
| ^1A1 | 2 | 0.8099251 | 22.03918 | 177758.013 | 97.88 |
| ^1A1 | 3 | 0.8554434 | 23.27780 | 187748.132 | 98.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5294351 | 14.40666 | 116197.582 | 99.32 |
| ^3A1 | 2 | 0.7063228 | 19.22002 | 155019.924 | 99.51 |
| ^3A1 | 3 | 0.7626737 | 20.75341 | 167387.526 | 99.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3902255 | 10.61858 | 85644.603 | 97.84 |
| ^1B1 | 2 | 0.6120051 | 16.65351 | 134319.595 | 98.26 |
| ^1B1 | 3 | 0.8399019 | 22.85489 | 184337.152 | 97.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3704827 | 10.08135 | 81311.551 | 99.35 |
| ^3B1 | 2 | 0.5673827 | 15.43927 | 124526.110 | 99.55 |
| ^3B1 | 3 | 0.8120441 | 22.09684 | 178223.079 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3902255 | 10.61858 | 85644.603 | 97.84 |
| ^1B2 | 2 | 0.6120051 | 16.65351 | 134319.595 | 98.26 |
| ^1B2 | 3 | 0.8399019 | 22.85489 | 184337.152 | 97.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3704827 | 10.08135 | 81311.551 | 99.35 |
| ^3B2 | 2 | 0.5673827 | 15.43927 | 124526.110 | 99.55 |
| ^3B2 | 3 | 0.8120441 | 22.09684 | 178223.079 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8547664 | 23.25938 | 187599.546 | 98.56 |
| ^1A2 | 2 | 0.8554435 | 23.27780 | 187748.149 | 98.56 |
| ^1A2 | 3 | 0.9209964 | 25.06159 | 202135.343 | 98.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8172167 | 22.23760 | 179358.340 | 99.62 |
| ^3A2 | 2 | 0.8575012 | 23.33379 | 188199.748 | 99.57 |
| ^3A2 | 3 | 0.8816147 | 23.98996 | 193492.067 | 99.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5875182590
2 ^1A1 -459.3518983755
3 ^1A1 -459.3063800442
1 ^3A1 -459.6323883412
2 ^3A1 -459.4555007311
3 ^3A1 -459.3991497928
1 ^1B1 -459.7715979564
2 ^1B1 -459.5498183734
3 ^1B1 -459.3219216130
1 ^3B1 -459.7913407946
2 ^3B1 -459.5944407744
3 ^3B1 -459.3497793803
1 ^1B2 -459.7715979564
2 ^1B2 -459.5498183734
3 ^1B2 -459.3219216130
1 ^3B2 -459.7913407946
2 ^3B2 -459.5944407744
3 ^3B2 -459.3497793803
1 ^1A2 -459.3070570506
2 ^1A2 -459.3063799664
3 ^1A2 -459.2408270852
1 ^3A2 -459.3446067481
2 ^3A2 -459.3043223291
3 ^3A2 -459.2802087501
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1618234835
Total CCSD energy: -460.1760302889
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5678652 | 15.45240 | 124632.001 | 95.87 |
| ^1A1 | 2 | 0.8010280 | 21.79708 | 175805.334 | 95.95 |
| ^1A1 | 3 | 0.8496209 | 23.11936 | 186470.227 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5245922 | 14.27488 | 115134.671 | 99.01 |
| ^3A1 | 2 | 0.7012073 | 19.08082 | 153897.219 | 99.21 |
| ^3A1 | 3 | 0.7610168 | 20.70832 | 167023.878 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3873454 | 10.54021 | 85012.495 | 96.94 |
| ^1B1 | 2 | 0.6076593 | 16.53525 | 133365.806 | 97.15 |
| ^1B1 | 3 | 0.8303086 | 22.59385 | 182231.670 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3682831 | 10.02149 | 80828.786 | 99.16 |
| ^3B1 | 2 | 0.5645329 | 15.36172 | 123900.647 | 99.34 |
| ^3B1 | 3 | 0.8044027 | 21.88891 | 176545.987 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3873454 | 10.54021 | 85012.495 | 96.94 |
| ^1B2 | 2 | 0.6076593 | 16.53525 | 133365.806 | 97.15 |
| ^1B2 | 3 | 0.8303086 | 22.59385 | 182231.670 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3682831 | 10.02149 | 80828.786 | 99.16 |
| ^3B2 | 2 | 0.5645329 | 15.36172 | 123900.647 | 99.34 |
| ^3B2 | 3 | 0.8044027 | 21.88891 | 176545.987 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8478100 | 23.07008 | 186072.789 | 97.07 |
| ^1A2 | 2 | 0.8496207 | 23.11935 | 186470.184 | 96.91 |
| ^1A2 | 3 | 0.9154111 | 24.90960 | 200909.509 | 97.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8129707 | 22.12206 | 178426.447 | 99.35 |
| ^3A2 | 2 | 0.8488538 | 23.09849 | 186301.862 | 98.99 |
| ^3A2 | 3 | 0.8779127 | 23.88922 | 192679.561 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6081651021
2 ^1A1 -459.3750022403
3 ^1A1 -459.3264094121
1 ^3A1 -459.6514381224
2 ^3A1 -459.4748229589
3 ^3A1 -459.4150135001
1 ^1B1 -459.7886848574
2 ^1B1 -459.5683709621
3 ^1B1 -459.3457217006
1 ^3B1 -459.8077472363
2 ^3B1 -459.6114973978
3 ^3B1 -459.3716275783
1 ^1B2 -459.7886848574
2 ^1B2 -459.5683709621
3 ^1B2 -459.3457217006
1 ^3B2 -459.8077472363
2 ^3B2 -459.6114973978
3 ^3B2 -459.3716275783
1 ^1A2 -459.3282202739
2 ^1A2 -459.3264096064
3 ^1A2 -459.2606192024
1 ^3A2 -459.3630595711
2 ^3A2 -459.3271765375
3 ^3A2 -459.2981176044
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1760302889
Total CC3 energy: -460.1783696188
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5666312 | 15.41882 | 124361.181 | 95.35 |
| ^1A1 | 2 | 0.7993482 | 21.75137 | 175436.639 | 95.53 |
| ^1A1 | 3 | 0.8469569 | 23.04687 | 185885.557 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5238711 | 14.25526 | 114976.417 | 98.91 |
| ^3A1 | 2 | 0.7002517 | 19.05482 | 153687.481 | 99.14 |
| ^3A1 | 3 | 0.7594401 | 20.66542 | 166677.835 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3862869 | 10.51140 | 84780.179 | 96.63 |
| ^1B1 | 2 | 0.6058588 | 16.48626 | 132970.629 | 96.94 |
| ^1B1 | 3 | 0.8286287 | 22.54813 | 181862.984 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3674489 | 9.99879 | 80645.700 | 99.08 |
| ^3B1 | 2 | 0.5631698 | 15.32463 | 123601.491 | 99.29 |
| ^3B1 | 3 | 0.8029100 | 21.84829 | 176218.383 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3862869 | 10.51140 | 84780.179 | 96.63 |
| ^1B2 | 2 | 0.6058588 | 16.48626 | 132970.629 | 96.94 |
| ^1B2 | 3 | 0.8286287 | 22.54813 | 181862.984 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3674489 | 9.99879 | 80645.700 | 99.08 |
| ^3B2 | 2 | 0.5631698 | 15.32463 | 123601.491 | 99.29 |
| ^3B2 | 3 | 0.8029100 | 21.84829 | 176218.383 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8456956 | 23.01255 | 185608.730 | 96.89 |
| ^1A2 | 2 | 0.8469575 | 23.04688 | 185885.673 | 95.75 |
| ^1A2 | 3 | 0.9133095 | 24.85242 | 200448.273 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8108077 | 22.06320 | 177951.715 | 99.30 |
| ^3A2 | 2 | 0.8454565 | 23.00604 | 185556.261 | 97.22 |
| ^3A2 | 3 | 0.8734661 | 23.76822 | 191703.654 | 26.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6117383803
2 ^1A1 -459.3790214672
3 ^1A1 -459.3314126962
1 ^3A1 -459.6544985137
2 ^3A1 -459.4781179235
3 ^3A1 -459.4189295150
1 ^1B1 -459.7920826975
2 ^1B1 -459.5725108483
3 ^1B1 -459.3497408855
1 ^3B1 -459.8109207679
2 ^3B1 -459.6151997833
3 ^3B1 -459.3754595820
1 ^1B2 -459.7920826975
2 ^1B2 -459.5725108483
3 ^1B2 -459.3497408855
1 ^3B2 -459.8109207679
2 ^3B2 -459.6151997833
3 ^3B2 -459.3754595820
1 ^1A2 -459.3326740116
2 ^1A2 -459.3314121641
3 ^1A2 -459.2650600785
1 ^3A2 -459.3675619409
2 ^3A2 -459.3329130786
3 ^3A2 -459.3049034939
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 342.666 104.124
Date and time (Linux) : Thu Jan 16 08:17:41 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 minutes 43 seconds
Total wall time used in DALTON: 1 minute 44 seconds
Date and time (Linux) : Thu Jan 16 08:17:41 2020
Host name : nazare094.cluster
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