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BSE-PES/Data/diatomics/HCl/DZ-FC/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 08:25:59 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 08:25:59 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.007035344200
@ Nuclear repulsion: 8.947368421053
@ Electronic energy: -468.954403765253
@ Final gradient norm: 0.000000759445
Date and time (Linux) : Thu Jan 16 08:25:59 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 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 08:25:59 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8303
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5654
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0365
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0287
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0287
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.1520689665961186
Iter. 1: Coupled cluster CC2 energy : -460.1520662068034540
Iter. 2: Coupled cluster CC2 energy : -460.1523657444372475
Iter. 3: Coupled cluster CC2 energy : -460.1523815417177161
Iter. 4: Coupled cluster CC2 energy : -460.1523797815233365
Iter. 5: Coupled cluster CC2 energy : -460.1523797390599952
Iter. 6: Coupled cluster CC2 energy : -460.1523797426974625
CC2 energy converged to within 0.10D-07 is -460.152379742697
Final 2-norm of the CC vector function: 1.99356516D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0070353442
Total MP2 energy: -460.1520689666
Total CC2 energy: -460.1523797427
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5747462125 15.6396400126
2 0.8105172746 22.0552969670
3 0.8552604840 23.2728216293
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.577633530159005
@@ 1 2 -459.341862468131239
@@ 1 3 -459.297119258714815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3567 %
Double Excitation Contribution : 2.6433 %
||T1||/||T2|| : 6.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.979954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.044065 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.041307 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.061651 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.039670 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.042869 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.035576 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.039670 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.042869 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.035576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8855 %
Double Excitation Contribution : 2.1145 %
||T1||/||T2|| : 6.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.912135 |
| 2 2 | 2 1 | 18 | | 0.228615 |
| 3 3 | 2 1 | 21 | | 0.228615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.038729 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.037773 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040029 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7163 %
Double Excitation Contribution : 1.2837 %
||T1||/||T2|| : 8.7692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.701483 |
| 3 3 | 1 1 | 20 | | -0.701483 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.027195 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.027195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022660
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5298150864 14.4170018757
2 0.7067932619 19.2328230075
3 0.7621531181 20.7392413225
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.622564656318900
@@ 1 2 -459.445586480762813
@@ 1 3 -459.390226624630884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.1811 % / 0.4964 %
||T1||/||T2|| : 12.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.955277 |
| 1 1 | 2 2 | 10 | | -0.236301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019932 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.019808 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018606 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.017594 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.018893 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018606 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.017594 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.018893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5111 %
Double Excitation Contribution (+/-): 0.1122 % / 0.3767 %
||T1||/||T2|| : 14.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.241655 |
| 1 1 | 2 2 | 10 | | 0.931544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.016960 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014406 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017976 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7759 %
Double Excitation Contribution (+/-): 0.0761 % / 0.1480 %
||T1||/||T2|| : 21.0994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | -0.211438 |
| 2 2 | 1 1 | 17 | | 0.668725 |
| 3 3 | 1 1 | 20 | | 0.668726 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.010609 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.010608 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010434 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.010608 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.010608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199776
Printed all double excitations greater than 0.009468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3907241105 10.6321438910
2 0.6126321244 16.6705681152
3 0.8400936357 22.8601106947
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.761655632195527
@@ 2 2 -459.539747618341039
@@ 2 3 -459.312286106948704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8472 %
Double Excitation Contribution : 2.1528 %
||T1||/||T2|| : 6.7418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.980820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.035230 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.041999 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.031120 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.039118 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.040148 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048698 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.029683 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.031120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2646 %
Double Excitation Contribution : 1.7354 %
||T1||/||T2|| : 7.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.975211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.047614 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.032543 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.030519 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.027546 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.030519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9261 %
Double Excitation Contribution : 2.0739 %
||T1||/||T2|| : 6.8716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.981931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.042463 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029052 |
| 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | -0.029842 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.038276 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.031341 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.029842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028802
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709117883 10.0930231793
2 0.5679519186 15.4547578694
3 0.8121389208 22.0994242056
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.781467954403240
@@ 2 2 -459.584427824110946
@@ 2 3 -459.340240821903421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.1787 % / 0.4683 %
||T1||/||T2|| : 12.3925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.975167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.017547 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018978 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.020113 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.019207 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5516 %
Double Excitation Contribution (+/-): 0.1064 % / 0.3420 %
||T1||/||T2|| : 14.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.014747 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.014747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4647 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4047 %
||T1||/||T2|| : 13.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.976672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.020917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014633
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3907241105 10.6321438910
2 0.6126321244 16.6705681152
3 0.8400936357 22.8601106947
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.761655632195527
@@ 3 2 -459.539747618341039
@@ 3 3 -459.312286106948704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8472 %
Double Excitation Contribution : 2.1528 %
||T1||/||T2|| : 6.7418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.980820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.039118 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041999 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.031120 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.035230 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.040148 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048698 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.029683 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.031120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2646 %
Double Excitation Contribution : 1.7354 %
||T1||/||T2|| : 7.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.975211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.032543 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.027546 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.030519 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.047614 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.030519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9261 %
Double Excitation Contribution : 2.0739 %
||T1||/||T2|| : 6.8716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.981931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029052 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.029842 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.042463 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.038276 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.031341 |
| 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | 0.029842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028802
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709117883 10.0930231793
2 0.5679519186 15.4547578694
3 0.8121389208 22.0994242056
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.781467954403240
@@ 3 2 -459.584427824110946
@@ 3 3 -459.340240821903421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.1787 % / 0.4683 %
||T1||/||T2|| : 12.3925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.975167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020113 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.017547 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.019207 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025069 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5516 %
Double Excitation Contribution (+/-): 0.1064 % / 0.3420 %
||T1||/||T2|| : 14.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970196 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.014747 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.014747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4647 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4047 %
||T1||/||T2|| : 13.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.976672 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.020917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014633
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8545382698 23.2531691807
2 0.8552604765 23.2728214254
3 0.9214931848 25.0751050997
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.297841472930600
@@ 4 2 -459.297119266206494
@@ 4 3 -459.230886557850340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5631 %
Double Excitation Contribution : 1.4369 %
||T1||/||T2|| : 8.2820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.699868 |
| 3 2 | 1 1 | 3 | | 0.699869 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.027144 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.027144 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.027144 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.027144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution : 1.4375 %
||T1||/||T2|| : 8.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700913 |
| 3 2 | 1 1 | 3 | | 0.700960 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.027176 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.027174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution : 1.3492 %
||T1||/||T2|| : 8.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.700229 |
| 3 2 | 2 1 | 4 | | -0.700232 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.028738 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.028738 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.028738 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.028738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8168884733 22.2286661044
2 0.8573066645 23.3285010340
3 0.8820417454 24.0015768230
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.335491269368731
@@ 4 2 -459.295073078177211
@@ 4 3 -459.270337997306910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6254 %
Double Excitation Contribution (+/-): 0.0917 % / 0.2829 %
||T1||/||T2|| : 16.3079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703340 |
| 3 2 | 1 1 | 3 | | 0.703339 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.012816 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.012816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5737 %
Double Excitation Contribution (+/-): 0.0886 % / 0.3377 %
||T1||/||T2|| : 15.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703781 |
| 3 2 | 1 1 | 3 | | -0.703781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009979 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002910 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009625 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002911 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004251 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005517 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004251 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.002781 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.005656 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002716 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005517 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009625 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.005655 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002716 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.005380 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006301 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.008537 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007983 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004359 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.002937 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005688 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007983 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.003438 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.005310 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003132 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.005310 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.005049 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003312 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005390 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003312 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005688 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007983 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.005310 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003311 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.005380 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006301 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008537 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.003438 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.005049 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007983 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.005310 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003311 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004359 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005390 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.002937 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003132 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005011 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.002656 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010644 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008881 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.004082 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004024 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005011 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.003828 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004708 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005569 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.005229 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.010144 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008880 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004023 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005011 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005011 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003339 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.007898 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.003803 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004743 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003339 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004715 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004708 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.003730 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004708 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004708 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.010144 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005229 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005569 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.007686 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.007898 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.003730 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005228 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005228 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.003803 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003016 |
| 1 1 3 2 | 4 7 1 1 | 11 13 | (+) 191 | 0.002663 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007973 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004804 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003551 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003535 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005688 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007973 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004545 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005097 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004803 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007973 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.002639 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010628 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005939 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.004365 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003523 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003554 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003814 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003551 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004804 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004786 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003535 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005688 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007973 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004545 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005097 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.004804 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003635 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005387 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006649 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.002639 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004786 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003635 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010628 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005387 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005939 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.004365 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003523 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006649 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003554 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199573
Printed all double excitations greater than 0.002612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7077 %
Double Excitation Contribution (+/-): 0.0640 % / 0.2283 %
||T1||/||T2|| : 18.4694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.700563 |
| 3 2 | 2 1 | 4 | | 0.700580 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.013582 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.013581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199707
Printed all double excitations greater than 0.010813
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1523797426974625
Iter. 1: Coupled cluster CCSD energy : -460.1649453710766693
Iter. 2: Coupled cluster CCSD energy : -460.1674134544067556
Iter. 3: Coupled cluster CCSD energy : -460.1675221104937918
Iter. 4: Coupled cluster CCSD energy : -460.1675182924216756
Iter. 5: Coupled cluster CCSD energy : -460.1675158254489020
Iter. 6: Coupled cluster CCSD energy : -460.1675166293761663
Iter. 7: Coupled cluster CCSD energy : -460.1675165848687925
Iter. 8: Coupled cluster CCSD energy : -460.1675165803030154
CCSD energy converged to within 0.10D-07 is -460.167516580303
Final 2-norm of the CC vector function: 6.52435828D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1523797427
Total CCSD energy: -460.1675165803
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5681328250 15.4596805845
2 0.8015007706 21.8099454124
3 0.8495323950 23.1169523986
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.599383755260135
@@ 1 2 -459.366015809739565
@@ 1 3 -459.317984185322985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8435 %
Double Excitation Contribution : 4.1565 %
||T1||/||T2|| : 4.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.972322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.051686 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.048718 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.076822 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.044430 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.044668 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.047218 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.044430 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.044668 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.047218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9207 %
Double Excitation Contribution : 4.0793 %
||T1||/||T2|| : 4.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.900471 |
| 2 2 | 2 1 | 18 | | 0.224694 |
| 3 3 | 2 1 | 21 | | 0.224694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.048674 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.055413 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.046562 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.046562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2348 %
Double Excitation Contribution : 2.7652 %
||T1||/||T2|| : 5.9300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.696462 |
| 3 3 | 1 1 | 20 | | -0.696462 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.043394 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | -0.034172 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.043394 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | -0.034172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033258
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248745323 14.2825625591
2 0.7016560881 19.0930333959
3 0.7606622607 20.6986730288
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.642642048051300
@@ 1 2 -459.465860492227364
@@ 1 3 -459.406854319643116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0071 %
Double Excitation Contribution (+/-): 0.1867 % / 0.8062 %
||T1||/||T2|| : 9.9858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954920 |
| 1 1 | 2 2 | 10 | | -0.233563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.023723 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.024635 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021423 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020760 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.021071 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021423 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020760 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.021071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2020 %
Double Excitation Contribution (+/-): 0.1201 % / 0.6779 %
||T1||/||T2|| : 11.1498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.237983 |
| 1 1 | 2 2 | 10 | | 0.933562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022720 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019124 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022599 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6324 %
Double Excitation Contribution (+/-): 0.1052 % / 0.2624 %
||T1||/||T2|| : 16.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | -0.203729 |
| 2 2 | 1 1 | 17 | | 0.668830 |
| 3 3 | 1 1 | 20 | | 0.668830 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012289 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013210 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013210 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013210 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3877507321 10.5512341485
2 0.6082477519 16.5512632705
3 0.8304565061 22.5978710572
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.779765848216300
@@ 2 2 -459.559268828448808
@@ 2 3 -459.337060074201588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution : 3.0748 %
||T1||/||T2|| : 5.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.975977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.040663 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.044445 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037306 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.053556 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.042660 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.058090 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1394 %
Double Excitation Contribution : 2.8606 %
||T1||/||T2|| : 5.8274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.066322 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.044479 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036479 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9022 %
Double Excitation Contribution : 4.0978 %
||T1||/||T2|| : 4.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.971721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.040824 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.057811 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.054806 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040486
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3686476907 10.0314139505
2 0.5651094829 15.3774112596
3 0.8044932177 21.8913740416
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.798868889576283
@@ 2 2 -459.602407097413561
@@ 2 3 -459.363023362587342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1564 %
Double Excitation Contribution (+/-): 0.1745 % / 0.6690 %
||T1||/||T2|| : 10.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.021014 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018413 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021850 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020913 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.029885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3410 %
Double Excitation Contribution (+/-): 0.1038 % / 0.5552 %
||T1||/||T2|| : 12.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.016990 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018994 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016752 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0054 %
Double Excitation Contribution (+/-): 0.1443 % / 0.8503 %
||T1||/||T2|| : 9.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.023396 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.030918 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.021317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3877507321 10.5512341485
2 0.6082477519 16.5512632705
3 0.8304565061 22.5978710572
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.779765848216300
@@ 3 2 -459.559268828448864
@@ 3 3 -459.337060074201588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution : 3.0748 %
||T1||/||T2|| : 5.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.975977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.053556 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.044445 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037306 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.040663 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.042660 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.058090 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1394 %
Double Excitation Contribution : 2.8606 %
||T1||/||T2|| : 5.8274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.044479 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036479 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.066322 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9022 %
Double Excitation Contribution : 4.0978 %
||T1||/||T2|| : 4.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.971721 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.040824 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.057811 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.054806 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040486
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3686476907 10.0314139505
2 0.5651094829 15.3774112596
3 0.8044932177 21.8913740416
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.798868889576283
@@ 3 2 -459.602407097413561
@@ 3 3 -459.363023362587342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1564 %
Double Excitation Contribution (+/-): 0.1745 % / 0.6690 %
||T1||/||T2|| : 10.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021850 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.021014 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020913 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.029885 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3410 %
Double Excitation Contribution (+/-): 0.1038 % / 0.5552 %
||T1||/||T2|| : 12.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.016990 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016752 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018994 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0054 %
Double Excitation Contribution (+/-): 0.1443 % / 0.8503 %
||T1||/||T2|| : 9.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.023396 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.021317 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.030918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8476765515 23.0664523281
2 0.8495319435 23.1169401127
3 0.9159636657 24.9246392295
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.319840028822682
@@ 4 2 -459.317984636821166
@@ 4 3 -459.251552914612489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0574 %
Double Excitation Contribution : 2.9426 %
||T1||/||T2|| : 5.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694840 |
| 3 2 | 1 1 | 3 | | 0.694840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023723 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013279 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013279 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017203 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008754 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023723 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017203 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008754 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016777 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.015698 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033846 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033846 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007130 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.018761 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.018761 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.012721 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012722 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033846 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.018761 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016777 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.015698 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007130 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.012721 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033846 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.018761 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012722 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034252 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014380 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034252 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.014662 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014841 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027345 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010149 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014380 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034252 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034252 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.014662 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008489 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.014662 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014841 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014841 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.014662 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014841 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027345 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010149 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008489 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027345 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027345 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010149 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010149 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024698 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016444 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.006867 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024698 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012773 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016444 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024698 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.006949 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.021595 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007374 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007399 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.014574 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016444 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024698 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012773 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016444 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008241 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.021595 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.014574 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.006949 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.021595 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.021595 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008241 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007374 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007399 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.014574 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.014574 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.006867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.006862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8842 %
Double Excitation Contribution : 3.1158 %
||T1||/||T2|| : 5.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695205 |
| 3 2 | 1 1 | 3 | | 0.695206 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.043315 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4298 %
Double Excitation Contribution : 2.5702 %
||T1||/||T2|| : 6.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696284 |
| 3 2 | 2 1 | 4 | | -0.696285 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036206 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036206 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036206 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032064
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8127716333 22.1166411897
2 0.8487301846 23.0951231440
3 0.8784341018 23.9034078477
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.354744946963933
@@ 4 2 -459.318786395694019
@@ 4 3 -459.289082478485284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3483 %
Double Excitation Contribution (+/-): 0.0987 % / 0.5530 %
||T1||/||T2|| : 12.3471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702458 |
| 3 2 | 1 1 | 3 | | 0.702458 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.016371 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.016371 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017240 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9846 %
Double Excitation Contribution (+/-): 0.1303 % / 0.8851 %
||T1||/||T2|| : 9.8732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702214 |
| 3 2 | 1 1 | 3 | | -0.702214 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.021261 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.027335 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.027335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4636 %
Double Excitation Contribution (+/-): 0.0702 % / 0.4662 %
||T1||/||T2|| : 13.6170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.700194 |
| 3 2 | 2 1 | 4 | | 0.700197 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018830 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014648
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1675165803030154
Iter. 1: Coupled cluster CC3 energy : -460.1694761292881140
Iter. 2: Coupled cluster CC3 energy : -460.1696125377639532
Iter. 3: Coupled cluster CC3 energy : -460.1696343902524973
Iter. 4: Coupled cluster CC3 energy : -460.1696345727110611
Iter. 5: Coupled cluster CC3 energy : -460.1696343485510852
Iter. 6: Coupled cluster CC3 energy : -460.1696342694420423
Iter. 7: Coupled cluster CC3 energy : -460.1696342382949183
Iter. 8: Coupled cluster CC3 energy : -460.1696342398349771
CC3 energy converged to within 0.10D-07 is -460.169634239835
Final 2-norm of the CC vector function: 9.90468436D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1675165803
Total CC3 energy: -460.1696342398
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.849532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5665502240 15.4166158202
2 0.7996687606 21.7600938850
3 0.8469287986 23.0461049378
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.603084015811135
@@ 1 2 -459.369965479251164
@@ 1 3 -459.322705441212690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2897 %
Double Excitation Contribution : 4.7103 %
||T1||/||T2|| : 4.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054754 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.056090 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081342 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046524 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048696 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050545 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046524 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048696 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.897938 |
| 2 2 | 2 1 | 18 | | 0.223458 |
| 3 3 | 2 1 | 21 | | 0.223458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.050445 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.057973 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048218 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2974 %
Double Excitation Contribution : 3.7026 %
||T1||/||T2|| : 5.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.692888 |
| 3 3 | 1 1 | 20 | | -0.692888 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.067913 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.067913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038484
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= 0.846929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566551 15.416632
2 0.799671 21.760142
3 0.846931 23.046177
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 -459.322702803325285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2897 %
Double Excitation Contribution : 4.7103 %
||T1||/||T2|| : 4.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054754 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.056090 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081342 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046524 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048696 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050545 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046524 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048696 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.897938 |
| 2 2 | 2 1 | 18 | | 0.223458 |
| 3 3 | 2 1 | 21 | | 0.223458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.050445 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.057973 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048218 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2974 %
Double Excitation Contribution : 3.7026 %
||T1||/||T2|| : 5.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.692888 |
| 3 3 | 1 1 | 20 | | -0.692888 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.067913 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.067913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038484
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= 0.799671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566585 15.417567
2 0.799711 21.761233
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 -459.369923632389032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2990 %
Double Excitation Contribution : 4.7010 %
||T1||/||T2|| : 4.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054700 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.055963 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081264 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046480 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048623 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050489 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046480 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048623 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5227 %
Double Excitation Contribution : 4.4773 %
||T1||/||T2|| : 4.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.897961 |
| 2 2 | 2 1 | 18 | | 0.223465 |
| 3 3 | 2 1 | 21 | | 0.223465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.050407 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.057944 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048191 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042319
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566736 15.421681
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566736 15.421680
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 -459.602897921773604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3462 %
Double Excitation Contribution : 4.6538 %
||T1||/||T2|| : 4.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054462 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.055248 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.080957 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046334 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048291 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050226 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046334 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048291 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043146
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.760662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5239012514 14.2560782411
2 0.7005458470 19.0628222007
3 0.7590599004 20.6550705889
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.645732988390932
@@ 1 2 -459.469088392787000
@@ 1 3 -459.410574339408242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9003 %
Double Excitation Contribution (+/-): 0.2047 % / 0.8950 %
||T1||/||T2|| : 9.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954483 |
| 1 1 | 2 2 | 10 | | -0.232908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025162 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.026061 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022311 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022327 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022499 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022311 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022327 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1359 %
Double Excitation Contribution (+/-): 0.1289 % / 0.7352 %
||T1||/||T2|| : 10.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.235979 |
| 1 1 | 2 2 | 10 | | 0.933267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023569 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019888 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023289 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6106 %
Double Excitation Contribution (+/-): 0.1101 % / 0.2793 %
||T1||/||T2|| : 15.9942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | -0.202433 |
| 2 2 | 1 1 | 17 | | 0.669093 |
| 3 3 | 1 1 | 20 | | 0.669093 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012508 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013406 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013406 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013406 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012480
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= 0.759060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523901 14.256066
2 0.700546 19.062827
3 0.759061 20.655092
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 -459.410573556236329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9003 %
Double Excitation Contribution (+/-): 0.2047 % / 0.8950 %
||T1||/||T2|| : 9.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954483 |
| 1 1 | 2 2 | 10 | | -0.232906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025162 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.026061 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022311 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022327 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022499 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022311 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022327 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1359 %
Double Excitation Contribution (+/-): 0.1289 % / 0.7352 %
||T1||/||T2|| : 10.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.235977 |
| 1 1 | 2 2 | 10 | | 0.933268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023569 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019888 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023290 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6106 %
Double Excitation Contribution (+/-): 0.1101 % / 0.2793 %
||T1||/||T2|| : 15.9943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | -0.202432 |
| 2 2 | 1 1 | 17 | | 0.669093 |
| 3 3 | 1 1 | 20 | | 0.669093 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012508 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013406 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013406 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013406 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012480
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= 0.700546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523926 14.256763
2 0.700580 19.063755
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.469054119235864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9022 %
Double Excitation Contribution (+/-): 0.2043 % / 0.8934 %
||T1||/||T2|| : 9.4918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954496 |
| 1 1 | 2 2 | 10 | | -0.232909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025135 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.026037 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022292 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022298 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022476 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022292 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022298 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1371 %
Double Excitation Contribution (+/-): 0.1287 % / 0.7341 %
||T1||/||T2|| : 10.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.235999 |
| 1 1 | 2 2 | 10 | | 0.933274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023553 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019873 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023275 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018578
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524009 14.258999
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.645625634481576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.2033 % / 0.8880 %
||T1||/||T2|| : 9.5201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.954534 |
| 1 1 | 2 2 | 10 | | -0.232889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025049 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.025959 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022246 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022198 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022393 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022246 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022198 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.830457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3862645197 10.5107922515
2 0.6061117221 16.4931389449
3 0.8287846851 22.5523784925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.783369720162284
@@ 2 2 -459.563522517710737
@@ 2 3 -459.340849554775787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5779 %
Double Excitation Contribution : 3.4221 %
||T1||/||T2|| : 5.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.047714 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047759 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.038109 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.057210 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045723 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.061162 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution : 3.0792 %
||T1||/||T2|| : 5.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.968550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069383 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046084 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.037043 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4156 %
Double Excitation Contribution : 4.5844 %
||T1||/||T2|| : 4.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.969080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.054322 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.060753 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.046347 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.056257 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.046369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042822
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= 0.828785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386265 10.510809
2 0.606113 16.493175
3 0.828786 22.552406
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 -459.340848535193516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5779 %
Double Excitation Contribution : 3.4221 %
||T1||/||T2|| : 5.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.047714 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047759 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.038109 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.057210 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045723 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.061162 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution : 3.0792 %
||T1||/||T2|| : 5.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.968551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069383 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046084 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.037043 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4156 %
Double Excitation Contribution : 4.5844 %
||T1||/||T2|| : 4.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.969080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.054322 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.060753 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.046347 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.056257 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.046369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042822
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= 0.606113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386395 10.514331
2 0.606301 16.498282
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= 0.606301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386394 10.514329
2 0.606301 16.498279
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 -459.563333635423646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6055 %
Double Excitation Contribution : 3.3945 %
||T1||/||T2|| : 5.3347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.047078 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047475 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.038046 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.056935 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045515 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.060902 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution : 3.0629 %
||T1||/||T2|| : 5.6257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.968638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069191 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045962 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.037004 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035003
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386511 10.517510
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386511 10.517509
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 -459.783122895928443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6286 %
Double Excitation Contribution : 3.3714 %
||T1||/||T2|| : 5.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.046551 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047244 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037992 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.056699 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045339 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.060687 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036723
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.804493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674163569 9.9979076518
2 0.5634172679 15.3313637468
3 0.8029870831 21.8503900342
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.802217882965635
@@ 2 2 -459.606216971955689
@@ 2 3 -459.366647156721854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1937 % / 0.7425 %
||T1||/||T2|| : 10.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024463 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019915 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023444 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022437 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2826 %
Double Excitation Contribution (+/-): 0.1144 % / 0.6030 %
||T1||/||T2|| : 11.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017639 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.019278 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017031 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.1539 % / 0.9910 %
||T1||/||T2|| : 9.2922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032928 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032365 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.026391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
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= 0.802987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367416 9.997902
2 0.563418 15.331380
3 0.802987 21.850396
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 -459.366646948489972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1937 % / 0.7425 %
||T1||/||T2|| : 10.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024463 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019915 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023444 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022437 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2826 %
Double Excitation Contribution (+/-): 0.1144 % / 0.6030 %
||T1||/||T2|| : 11.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017639 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.019278 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017031 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.1539 % / 0.9910 %
||T1||/||T2|| : 9.2922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032928 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032365 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.026391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
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= 0.563418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367538 10.001211
2 0.563590 15.336068
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= 0.563590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367538 10.001212
2 0.563590 15.336066
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 -459.606044152711888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.1921 % / 0.7363 %
||T1||/||T2|| : 10.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024128 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019771 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023304 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022329 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
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 : 15.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2875 %
Double Excitation Contribution (+/-): 0.1135 % / 0.5991 %
||T1||/||T2|| : 11.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017591 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.019257 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017011 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016882
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367630 10.003713
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.802004539635050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7320 %
||T1||/||T2|| : 10.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.023894 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019677 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023209 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022253 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.830457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3862645197 10.5107922515
2 0.6061117221 16.4931389449
3 0.8287846851 22.5523784925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.783369720162284
@@ 3 2 -459.563522517710737
@@ 3 3 -459.340849554775787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5779 %
Double Excitation Contribution : 3.4221 %
||T1||/||T2|| : 5.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.057210 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047759 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038109 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.047714 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045723 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.061162 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.038109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution : 3.0792 %
||T1||/||T2|| : 5.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.968550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.046084 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037043 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069383 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.037043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4156 %
Double Excitation Contribution : 4.5844 %
||T1||/||T2|| : 4.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.969080 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.054322 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.046347 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.060753 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.056257 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.046369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042822
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= 0.828785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386265 10.510809
2 0.606113 16.493175
3 0.828786 22.552406
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 -459.340848535193516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5779 %
Double Excitation Contribution : 3.4221 %
||T1||/||T2|| : 5.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.057210 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047759 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038109 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.047714 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045723 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.061162 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.038109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution : 3.0792 %
||T1||/||T2|| : 5.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.968551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.046084 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037043 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069383 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.037043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4156 %
Double Excitation Contribution : 4.5844 %
||T1||/||T2|| : 4.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.969080 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.054322 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.046347 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.060753 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.056257 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.046369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042822
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= 0.606113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386395 10.514331
2 0.606301 16.498282
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= 0.606301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386394 10.514329
2 0.606301 16.498279
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 -459.563333635423646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6055 %
Double Excitation Contribution : 3.3945 %
||T1||/||T2|| : 5.3347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.056935 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047475 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038046 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.047078 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045515 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.060902 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.038046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution : 3.0629 %
||T1||/||T2|| : 5.6257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.968638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.045962 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037004 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069191 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.037004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035003
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386511 10.517510
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386511 10.517509
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 -459.783122895928443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6286 %
Double Excitation Contribution : 3.3714 %
||T1||/||T2|| : 5.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.056699 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047244 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037992 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.046551 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045339 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.060687 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.804493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674163569 9.9979076518
2 0.5634172679 15.3313637468
3 0.8029870831 21.8503900342
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.802217882965635
@@ 3 2 -459.606216971955689
@@ 3 3 -459.366647156721854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1937 % / 0.7425 %
||T1||/||T2|| : 10.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023444 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024463 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022437 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031593 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2826 %
Double Excitation Contribution (+/-): 0.1144 % / 0.6030 %
||T1||/||T2|| : 11.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017639 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017031 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019278 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.1539 % / 0.9910 %
||T1||/||T2|| : 9.2922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975076 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032928 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.026391 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.032365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
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= 0.802987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367416 9.997902
2 0.563418 15.331380
3 0.802987 21.850396
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 -459.366646948489972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1937 % / 0.7425 %
||T1||/||T2|| : 10.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023444 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024463 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022437 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031593 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2826 %
Double Excitation Contribution (+/-): 0.1144 % / 0.6030 %
||T1||/||T2|| : 11.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017639 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017031 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019278 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.1539 % / 0.9910 %
||T1||/||T2|| : 9.2922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975077 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032928 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.026391 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.032365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
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= 0.563418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367538 10.001211
2 0.563590 15.336068
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= 0.563590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367538 10.001212
2 0.563590 15.336066
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 -459.606044152711888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.1921 % / 0.7363 %
||T1||/||T2|| : 10.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023304 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024128 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022329 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031446 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
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 : 15.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2875 %
Double Excitation Contribution (+/-): 0.1135 % / 0.5991 %
||T1||/||T2|| : 11.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017591 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017011 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019257 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.019257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016882
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367630 10.003713
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.802004539635050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7320 %
||T1||/||T2|| : 10.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023209 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.023894 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022253 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031341 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.915964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8455448687 23.0084462899
2 0.8468485904 23.0439223608
3 0.9138515717 24.8671662276
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.324089371098751
@@ 4 2 -459.322785649445109
@@ 4 3 -459.255782668165921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8806 %
Double Excitation Contribution : 3.1194 %
||T1||/||T2|| : 5.5730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694070 |
| 3 2 | 1 1 | 3 | | 0.694070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024167 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013827 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013827 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017584 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008717 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017584 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008717 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017088 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016118 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034349 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034349 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007429 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019061 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019061 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013045 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012877 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034349 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019061 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017088 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016118 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007429 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013045 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034349 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019061 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012877 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035271 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019085 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035271 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015888 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014850 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027778 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010041 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019085 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035271 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035271 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015888 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009179 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015888 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014850 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014850 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015888 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014850 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027778 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010041 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009179 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027778 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027778 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010041 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010041 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025377 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016982 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025377 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013228 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016982 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025377 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007375 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022188 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007867 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007691 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015056 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016982 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025377 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013228 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016982 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008432 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022188 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015056 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007375 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022188 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022188 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008432 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007867 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007691 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015056 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.007065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7137 %
Double Excitation Contribution : 4.2863 %
||T1||/||T2|| : 4.7255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.690773 |
| 3 2 | 1 1 | 3 | | 0.690773 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.068074 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.068795 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.068795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3168 %
Double Excitation Contribution : 2.6832 %
||T1||/||T2|| : 6.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695660 |
| 3 2 | 2 1 | 4 | | -0.695660 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036825 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036825 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036825 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032761
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= 0.913852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845546 23.008489
2 0.846851 23.043990
3 0.913853 24.867214
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 -459.255780906084226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8806 %
Double Excitation Contribution : 3.1194 %
||T1||/||T2|| : 5.5730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694070 |
| 3 2 | 1 1 | 3 | | 0.694070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024167 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013827 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013827 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017584 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008717 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017584 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008717 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017088 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016118 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034349 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034349 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007429 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019061 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019061 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013045 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012877 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034349 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019061 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017088 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016118 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007429 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013045 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034349 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019061 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012877 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035271 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019085 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035271 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015888 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014850 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027778 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010041 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019085 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035271 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035271 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015888 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009179 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015888 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014850 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014850 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015888 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014850 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027778 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010041 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009179 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027778 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027778 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010041 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010041 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025377 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016982 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025377 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013228 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016982 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025377 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007375 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022188 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007867 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007691 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015056 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016982 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025377 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013228 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016982 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008432 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022188 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015056 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007375 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022188 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022188 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008432 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007867 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007691 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015056 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.007065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7137 %
Double Excitation Contribution : 4.2863 %
||T1||/||T2|| : 4.7255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.690773 |
| 3 2 | 1 1 | 3 | | 0.690773 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.068074 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.068795 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.068795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3168 %
Double Excitation Contribution : 2.6832 %
||T1||/||T2|| : 6.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695660 |
| 3 2 | 2 1 | 4 | | -0.695660 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036825 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036825 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036825 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032761
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= 0.846851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845599 23.009915
2 0.846933 23.046206
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.322701715946494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8846 %
Double Excitation Contribution : 3.1154 %
||T1||/||T2|| : 5.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694085 |
| 3 2 | 1 1 | 3 | | 0.694085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024156 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013807 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013807 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017577 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008712 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024156 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017577 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008712 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017086 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016107 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034335 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034335 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007424 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019051 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019051 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013033 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012871 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034335 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019051 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017086 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016107 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007424 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013033 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034335 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019051 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012871 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035240 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019023 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035240 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015873 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014849 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027769 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010042 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019023 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035240 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035240 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015873 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009171 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015873 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014849 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014849 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015873 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014849 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027769 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010042 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009171 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027769 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027769 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010042 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010042 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025358 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016974 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025358 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013217 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016974 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025358 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007359 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022179 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007864 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007689 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015045 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016974 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025358 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013217 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016974 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008425 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022179 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015045 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007359 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022179 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022179 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008425 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007864 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007689 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015045 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7796 %
Double Excitation Contribution : 4.2204 %
||T1||/||T2|| : 4.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.691015 |
| 3 2 | 1 1 | 3 | | 0.691015 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.065987 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.067663 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.067663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041087
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845600 23.009940
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 -459.324034492041221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8846 %
Double Excitation Contribution : 3.1154 %
||T1||/||T2|| : 5.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694085 |
| 3 2 | 1 1 | 3 | | 0.694085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024156 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013807 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013807 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017577 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008712 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024156 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017577 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008712 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017086 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016107 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034335 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034335 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007424 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019051 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019051 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013033 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012871 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034335 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019051 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017086 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016107 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007424 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013033 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034335 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019051 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012871 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035240 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019023 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035240 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015873 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014849 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027769 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010042 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019023 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035240 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035240 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015873 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009171 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015873 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014849 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014849 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015873 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014849 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027769 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010042 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009171 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027769 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027769 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010042 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010042 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025358 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016974 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025358 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013217 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016974 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025358 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007359 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022179 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007864 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007689 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015045 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016974 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025358 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013217 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016974 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008425 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022179 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015045 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007359 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022179 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022179 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008425 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007864 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007689 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015045 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.878434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8105637042 22.0565603821
2 0.8453735326 23.0037839956
3 0.8745131377 23.7967129865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.359070535616354
@@ 4 2 -459.324260707267115
@@ 4 3 -459.295121102139944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5991 %
||T1||/||T2|| : 11.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702169 |
| 3 2 | 1 1 | 3 | | 0.702169 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2360 %
Double Excitation Contribution (+/-): 0.1262 % / 2.6378 %
||T1||/||T2|| : 5.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695340 |
| 3 2 | 1 1 | 3 | | -0.695340 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.098403 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.065216 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.065216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7402 %
Double Excitation Contribution (+/-): 1.8873 % / 72.3725 %
||T1||/||T2|| : 0.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.348751 |
| 3 2 | 1 1 | 3 | | -0.348751 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.713429 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.286192 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.286192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.101470
Printed all double excitations greater than 0.172348
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= 0.874513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810566 22.056623
2 0.845384 23.004061
3 0.874647 23.800348
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= 0.874647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810566 22.056621
2 0.845383 23.004052
3 0.874642 23.800224
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 -459.294992056516321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5991 %
||T1||/||T2|| : 11.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702169 |
| 3 2 | 1 1 | 3 | | 0.702169 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution (+/-): 0.1264 % / 2.6227 %
||T1||/||T2|| : 5.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695398 |
| 3 2 | 1 1 | 3 | | -0.695398 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.097934 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.065022 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.065022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5940 %
Double Excitation Contribution (+/-): 1.8891 % / 72.5168 %
||T1||/||T2|| : 0.5865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.347664 |
| 3 2 | 1 1 | 3 | | -0.347664 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.714118 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.286517 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.286517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.101181
Printed all double excitations greater than 0.172518
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= 0.845383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810583 22.057081
2 0.845467 23.006315
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.324167707553443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5991 %
||T1||/||T2|| : 11.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702169 |
| 3 2 | 1 1 | 3 | | 0.702169 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3614 %
Double Excitation Contribution (+/-): 0.1272 % / 2.5113 %
||T1||/||T2|| : 6.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695811 |
| 3 2 | 1 1 | 3 | | -0.695811 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.094407 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.063579 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.063579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032487
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.810583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810603 22.057619
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.359031622128100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5991 %
||T1||/||T2|| : 11.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702169 |
| 3 2 | 1 1 | 3 | | 0.702169 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016739
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0070353442
Total MP2 energy: -460.1520689666
Total CC2 energy: -460.1523797427
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5747462 | 15.63964 | 126142.212 | 97.36 |
| ^1A1 | 2 | 0.8105173 | 22.05530 | 177887.978 | 97.89 |
| ^1A1 | 3 | 0.8552605 | 23.27282 | 187707.978 | 98.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5298151 | 14.41700 | 116280.970 | 99.32 |
| ^3A1 | 2 | 0.7067933 | 19.23282 | 155123.189 | 99.51 |
| ^3A1 | 3 | 0.7621531 | 20.73924 | 167273.273 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3907241 | 10.63214 | 85754.029 | 97.85 |
| ^1B1 | 2 | 0.6126321 | 16.67057 | 134457.208 | 98.26 |
| ^1B1 | 3 | 0.8400936 | 22.86011 | 184379.239 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3709118 | 10.09302 | 81405.727 | 99.35 |
| ^3B1 | 2 | 0.5679519 | 15.45476 | 124651.037 | 99.55 |
| ^3B1 | 3 | 0.8121389 | 22.09942 | 178243.889 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3907241 | 10.63214 | 85754.029 | 97.85 |
| ^1B2 | 2 | 0.6126321 | 16.67057 | 134457.208 | 98.26 |
| ^1B2 | 3 | 0.8400936 | 22.86011 | 184379.239 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3709118 | 10.09302 | 81405.727 | 99.35 |
| ^3B2 | 2 | 0.5679519 | 15.45476 | 124651.037 | 99.55 |
| ^3B2 | 3 | 0.8121389 | 22.09942 | 178243.889 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8545383 | 23.25317 | 187549.470 | 98.56 |
| ^1A2 | 2 | 0.8552605 | 23.27282 | 187707.976 | 98.56 |
| ^1A2 | 3 | 0.9214932 | 25.07511 | 202244.375 | 98.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8168885 | 22.22867 | 179286.295 | 99.63 |
| ^3A2 | 2 | 0.8573067 | 23.32850 | 188157.062 | 99.57 |
| ^3A2 | 3 | 0.8820417 | 24.00158 | 193585.785 | 99.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5776335302
2 ^1A1 -459.3418624681
3 ^1A1 -459.2971192587
1 ^3A1 -459.6225646563
2 ^3A1 -459.4455864808
3 ^3A1 -459.3902266246
1 ^1B1 -459.7616556322
2 ^1B1 -459.5397476183
3 ^1B1 -459.3122861069
1 ^3B1 -459.7814679544
2 ^3B1 -459.5844278241
3 ^3B1 -459.3402408219
1 ^1B2 -459.7616556322
2 ^1B2 -459.5397476183
3 ^1B2 -459.3122861069
1 ^3B2 -459.7814679544
2 ^3B2 -459.5844278241
3 ^3B2 -459.3402408219
1 ^1A2 -459.2978414729
2 ^1A2 -459.2971192662
3 ^1A2 -459.2308865579
1 ^3A2 -459.3354912694
2 ^3A2 -459.2950730782
3 ^3A2 -459.2703379973
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1523797427
Total CCSD energy: -460.1675165803
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5681328 | 15.45968 | 124690.741 | 95.84 |
| ^1A1 | 2 | 0.8015008 | 21.80995 | 175909.085 | 95.92 |
| ^1A1 | 3 | 0.8495324 | 23.11695 | 186450.808 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5248745 | 14.28256 | 115196.643 | 99.01 |
| ^3A1 | 2 | 0.7016561 | 19.09303 | 153995.710 | 99.20 |
| ^3A1 | 3 | 0.7606623 | 20.69867 | 166946.068 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3877507 | 10.55123 | 85101.448 | 96.93 |
| ^1B1 | 2 | 0.6082478 | 16.55126 | 133494.950 | 97.14 |
| ^1B1 | 3 | 0.8304565 | 22.59787 | 182264.134 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3686477 | 10.03141 | 80908.815 | 99.16 |
| ^3B1 | 2 | 0.5651095 | 15.37741 | 124027.194 | 99.34 |
| ^3B1 | 3 | 0.8044932 | 21.89137 | 176565.851 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3877507 | 10.55123 | 85101.448 | 96.93 |
| ^1B2 | 2 | 0.6082478 | 16.55126 | 133494.950 | 97.14 |
| ^1B2 | 3 | 0.8304565 | 22.59787 | 182264.134 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3686477 | 10.03141 | 80908.815 | 99.16 |
| ^3B2 | 2 | 0.5651095 | 15.37741 | 124027.194 | 99.34 |
| ^3B2 | 3 | 0.8044932 | 21.89137 | 176565.851 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8476766 | 23.06645 | 186043.497 | 97.06 |
| ^1A2 | 2 | 0.8495319 | 23.11694 | 186450.708 | 96.88 |
| ^1A2 | 3 | 0.9159637 | 24.92464 | 201030.786 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8127716 | 22.11664 | 178382.753 | 99.35 |
| ^3A2 | 2 | 0.8487302 | 23.09512 | 186274.743 | 98.98 |
| ^3A2 | 3 | 0.8784341 | 23.90341 | 192793.999 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5993837553
2 ^1A1 -459.3660158097
3 ^1A1 -459.3179841853
1 ^3A1 -459.6426420481
2 ^3A1 -459.4658604922
3 ^3A1 -459.4068543196
1 ^1B1 -459.7797658482
2 ^1B1 -459.5592688284
3 ^1B1 -459.3370600742
1 ^3B1 -459.7988688896
2 ^3B1 -459.6024070974
3 ^3B1 -459.3630233626
1 ^1B2 -459.7797658482
2 ^1B2 -459.5592688284
3 ^1B2 -459.3370600742
1 ^3B2 -459.7988688896
2 ^3B2 -459.6024070974
3 ^3B2 -459.3630233626
1 ^1A2 -459.3198400288
2 ^1A2 -459.3179846368
3 ^1A2 -459.2515529146
1 ^3A2 -459.3547449470
2 ^3A2 -459.3187863957
3 ^3A2 -459.2890824785
Total SCF energy: -460.0070353442
Total RSTAR energy: -460.1675165803
Total CC3 energy: -460.1696342398
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5667363 | 15.42168 | 124384.243 | 95.35 |
| ^1A1 | 2 | 0.7997106 | 21.76123 | 175516.189 | 95.52 |
| ^1A1 | 3 | 0.8469314 | 23.04618 | 185879.963 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5240086 | 14.25900 | 115006.594 | 98.91 |
| ^3A1 | 2 | 0.7005801 | 19.06375 | 153759.562 | 99.14 |
| ^3A1 | 3 | 0.7590607 | 20.65509 | 166594.562 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3865113 | 10.51751 | 84829.434 | 96.63 |
| ^1B1 | 2 | 0.6063006 | 16.49828 | 133067.600 | 96.94 |
| ^1B1 | 3 | 0.8287857 | 22.55241 | 181897.435 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3676297 | 10.00371 | 80685.392 | 99.08 |
| ^3B1 | 2 | 0.5635901 | 15.33607 | 123693.725 | 99.29 |
| ^3B1 | 3 | 0.8029873 | 21.85040 | 176235.338 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3865113 | 10.51751 | 84829.434 | 96.63 |
| ^1B2 | 2 | 0.6063006 | 16.49828 | 133067.600 | 96.94 |
| ^1B2 | 3 | 0.8287857 | 22.55241 | 181897.435 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3676297 | 10.00371 | 80685.392 | 99.08 |
| ^3B2 | 2 | 0.5635901 | 15.33607 | 123693.725 | 99.29 |
| ^3B2 | 3 | 0.8029873 | 21.85040 | 176235.338 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8455997 | 23.00994 | 185587.691 | 96.88 |
| ^1A2 | 2 | 0.8469325 | 23.04621 | 185880.202 | 95.78 |
| ^1A2 | 3 | 0.9138533 | 24.86721 | 200567.622 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8106026 | 22.05762 | 177906.709 | 99.30 |
| ^3A2 | 2 | 0.8454665 | 23.00631 | 185558.454 | 97.36 |
| ^3A2 | 3 | 0.8746422 | 23.80022 | 191961.769 | 25.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6028979218
2 ^1A1 -459.3699236324
3 ^1A1 -459.3227028033
1 ^3A1 -459.6456256345
2 ^3A1 -459.4690541192
3 ^3A1 -459.4105735562
1 ^1B1 -459.7831228959
2 ^1B1 -459.5633336354
3 ^1B1 -459.3408485352
1 ^3B1 -459.8020045396
2 ^3B1 -459.6060441527
3 ^3B1 -459.3666469485
1 ^1B2 -459.7831228959
2 ^1B2 -459.5633336354
3 ^1B2 -459.3408485352
1 ^3B2 -459.8020045396
2 ^3B2 -459.6060441527
3 ^3B2 -459.3666469485
1 ^1A2 -459.3240344920
2 ^1A2 -459.3227017159
3 ^1A2 -459.2557809061
1 ^3A2 -459.3590316221
2 ^3A2 -459.3241677076
3 ^3A2 -459.2949920565
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 127.047 53.516
Date and time (Linux) : Thu Jan 16 08:26:52 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 7 seconds
Total wall time used in DALTON: 53.59 seconds
Date and time (Linux) : Thu Jan 16 08:26:52 2020
Host name : nazare094.cluster
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