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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) : Wed Oct 9 14:36:53 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.77156869 Isotope 1
6 : 0.00000000 0.00000000 -1.02843131 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.220586 0.000000 1.000000 0.000000
IC 6.220586 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 81242.99 MHz ( 2.709974 cm-1)
@ Nuclear repulsion energy : 26.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
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 0.00196171 0.00498618 0.01663210
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 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: 6 2 2 0
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
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
-0.091740
Huckel EWMO eigenvalues for symmetry : 2
-0.756430 -0.266670
Huckel EWMO eigenvalues for symmetry : 3
-0.756430 -0.266670
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -112.227666822 2.79D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.001565
@ MULPOP C 0.03; O -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.630481588 6.62D-01 -4.03D-01 5 1 1 0
Virial theorem: -V/T = 1.981561
@ MULPOP C -0.02; O 0.02;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.649394669 1.73D-01 -1.89D-02 5 1 1 0
Virial theorem: -V/T = 1.989961
@ MULPOP C -0.12; O 0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.651156109 7.85D-02 -1.76D-03 5 1 1 0
Virial theorem: -V/T = 1.988458
@ MULPOP C -0.07; O 0.07;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.651444930 9.42D-03 -2.89D-04 5 1 1 0
Virial theorem: -V/T = 1.989066
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 6 -112.651451713 9.98D-04 -6.78D-06 5 1 1 0
Virial theorem: -V/T = 1.989013
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 7 -112.651451798 9.47D-05 -8.41D-08 5 1 1 0
Virial theorem: -V/T = 1.989019
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 8 -112.651451798 1.02D-05 -7.24D-10 5 1 1 0
Virial theorem: -V/T = 1.989019
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 9 -112.651451798 1.23D-06 -6.22D-12 5 1 1 0
Virial theorem: -V/T = 1.989019
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 10 -112.651451798 2.92D-07 -8.53D-14 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.651451798248 2.92D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66178171 -11.29854501 -1.64768985 -0.81743596 -0.52170875
0.38858167 0.66546014 0.99959526 1.34574589 1.36618203
1.88267309 2.70237428 2.86109530 2.98280719 4.13028221
6.21797774
2 B1 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915
3.61596872
3 B2 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915
3.61596872
4 A2 1.34574589 2.98280719
E(LUMO) : 0.23177547 au (symmetry 3)
- E(HOMO) : -0.52170875 au (symmetry 1)
------------------------------------------
gap : 0.75348423 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.651451798248
@ Nuclear repulsion: 26.666666666667
@ Electronic energy: -139.318118464914
@ Final gradient norm: 0.000000291774
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0004 1.0010 -0.0401 -0.0104 -0.0074 -0.0271 0.3995
2 C :s -0.0016 0.0108 0.4733 0.4326 0.6099 -0.1042 1.8042
3 C :s 0.0019 -0.0002 -0.1987 -0.2101 0.2716 2.0147 -2.9351
4 C :pz -0.0015 0.0074 0.3805 0.2483 -0.6572 0.1198 -0.8791
5 C :pz 0.0012 -0.0024 -0.1632 -0.1480 0.1352 1.7277 0.8730
6 C :dxx 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587
7 C :dyy 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587
8 C :dzz -0.0004 0.0001 0.0296 0.0110 -0.0205 0.0085 0.1716
9 O :s 1.0011 -0.0015 -0.0195 -0.0036 0.0027 0.0732 -0.0477
10 O :s 0.0074 0.0026 0.8023 -0.4574 -0.1332 -0.1478 -0.1033
11 O :s -0.0036 -0.0071 -0.2229 -0.1709 0.0220 -2.1462 0.4571
12 O :pz -0.0036 -0.0031 -0.3142 -0.8190 0.2449 -0.0163 0.2217
13 O :pz 0.0021 0.0038 0.1413 0.1150 -0.0421 0.4134 -0.4379
14 O :dxx -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101
15 O :dyy -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101
16 O :dzz -0.0002 0.0008 0.0231 0.0196 -0.0123 -0.0021 0.0131
Orbital 8 9 10 11 12 13 14
1 C :s 0.6513 0.0000 0.2878 -0.4118 -0.1071 -0.0545 0.0000
2 C :s 2.4416 0.0000 1.3087 -1.6769 1.6448 0.3184 0.0000
3 C :s -1.1538 -0.0000 -1.5765 -1.2525 -0.1637 0.3838 -0.0000
4 C :pz 0.5154 -0.0000 0.9027 -0.7534 -0.1361 -1.5903 -0.0000
5 C :pz -0.0681 0.0000 -1.1288 -1.0185 -0.2708 0.4385 0.0000
6 C :dxx 0.0047 -0.4845 0.2885 0.1061 -0.8361 -0.0667 0.1710
7 C :dyy 0.0047 0.4845 0.2885 0.1061 -0.8361 -0.0667 -0.1710
8 C :dzz 0.1703 -0.0000 -0.4318 -0.1096 -0.5501 -1.1541 -0.0000
9 O :s -0.0302 0.0000 0.0033 -0.7281 -0.3289 0.7620 0.0000
10 O :s -0.2789 0.0000 -0.3652 -2.7760 -1.3334 2.8531 0.0000
11 O :s -0.8947 -0.0000 0.8728 6.3728 2.5136 -1.5327 -0.0000
12 O :pz -0.7182 -0.0000 0.4471 -0.6002 0.5196 -1.3123 -0.0000
13 O :pz 2.0959 0.0000 0.1191 -0.6453 -1.2612 0.7373 0.0000
14 O :dxx -0.0298 -0.0548 -0.0422 -0.0818 -0.0674 0.1338 -0.5109
15 O :dyy -0.0298 0.0548 -0.0422 -0.0818 -0.0674 0.1338 0.5109
16 O :dzz -0.0074 0.0000 0.0648 -0.2526 -0.0027 -0.0805 0.0000
Orbital 15
1 C :s 1.1369
2 C :s 4.1960
3 C :s -1.3542
4 C :pz 2.3125
5 C :pz -0.6443
6 C :dxx -0.1675
7 C :dyy -0.1675
8 C :dzz 0.2037
9 O :s 0.0615
10 O :s 0.0876
11 O :s -2.8825
12 O :pz 0.9992
13 O :pz 0.9169
14 O :dxx 0.3799
15 O :dyy 0.3799
16 O :dzz -0.7398
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766
2 C :px -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506
3 C :dxz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153
4 O :px 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501
5 O :px -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400
6 O :dxz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766
2 C :py -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506
3 C :dyz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153
4 O :py 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501
5 O :py -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400
6 O :dyz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9691 -0.3419
2 O :dxy -0.1096 1.0217
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.9202483825469443
Iter. 1: Coupled cluster CC2 energy : -112.9201127136953460
Iter. 2: Coupled cluster CC2 energy : -112.9226763345852476
Iter. 3: Coupled cluster CC2 energy : -112.9231697123660609
Iter. 4: Coupled cluster CC2 energy : -112.9231305763442350
Iter. 5: Coupled cluster CC2 energy : -112.9231281761248908
Iter. 6: Coupled cluster CC2 energy : -112.9231291060752653
Iter. 7: Coupled cluster CC2 energy : -112.9231290224895758
Iter. 8: Coupled cluster CC2 energy : -112.9231289986174716
Iter. 9: Coupled cluster CC2 energy : -112.9231290024871583
CC2 energy converged to within 0.10D-07 is -112.923129002487
Final 2-norm of the CC vector function: 2.39008995D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6514517982
Total MP2 energy: -112.9202483825
Total CC2 energy: -112.9231290025
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5494057612 14.9500912557
2 0.5856240266 15.9356403905
3 0.6991927869 19.0260035618
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.373723241269118
@@ 1 2 -112.337504975884286
@@ 1 3 -112.223936215563583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7713 %
Double Excitation Contribution : 2.2287 %
||T1||/||T2|| : 6.6234
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 | 56 | | -0.686008 |
| 3 3 | 1 1 | 61 | | 0.686008 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.050012 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.050012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8508 %
Double Excitation Contribution : 3.1492 %
||T1||/||T2|| : 5.5457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.960522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.091147 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.056717 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.051551 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.056717 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.051551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6207 %
Double Excitation Contribution : 3.3793 %
||T1||/||T2|| : 5.3472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.235859 |
| 1 1 | 2 5 | 46 | | 0.205036 |
| 2 2 | 1 1 | 56 | | 0.634353 |
| 3 3 | 1 1 | 61 | | 0.634353 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.055738 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.090772 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036766
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4697463900 12.7824494993
2 0.5064442198 13.7810482472
3 0.5559733837 15.1288053534
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.453382612495659
@@ 1 2 -112.416684782637986
@@ 1 3 -112.367155618822665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.2694 % / 0.3315 %
||T1||/||T2|| : 12.8607
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 | 56 | | 0.679224 |
| 3 3 | 1 1 | 61 | | 0.679224 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3242 %
Double Excitation Contribution (+/-): 0.1600 % / 0.5158 %
||T1||/||T2|| : 12.1231
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 | 56 | | -0.685393 |
| 3 3 | 1 1 | 61 | | 0.685393 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.038527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1420 %
Double Excitation Contribution (+/-): 0.2270 % / 0.6309 %
||T1||/||T2|| : 10.7496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.987172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033198 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026463 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.025662 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026463 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4017791242 10.9329661149
2 0.6100992105 16.6016440227
3 0.7746458214 21.0791850716
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.521349878334618
@@ 2 2 -112.313029792001387
@@ 2 3 -112.148483181128938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9768 %
Double Excitation Contribution : 3.0232 %
||T1||/||T2|| : 5.6637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.958746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.038546 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.047122 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.043664 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.034927 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066454 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0105 %
Double Excitation Contribution : 4.9895 %
||T1||/||T2|| : 4.3637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.946496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110728 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092343 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.050009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3380 %
Double Excitation Contribution : 2.6620 %
||T1||/||T2|| : 6.0469
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 | 26 | | 0.730835 |
| 2 1 | 2 5 | 22 | | -0.648701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.064938 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.055631 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.037675 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.044996 |
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.034136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3015417754 8.2053691063
2 0.5562150054 15.1353802143
3 0.7400945033 20.1389958819
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.621587227068403
@@ 2 2 -112.366913997122836
@@ 2 3 -112.183034499151859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.1356 % / 0.4061 %
||T1||/||T2|| : 13.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020163 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.014816 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6112 %
Double Excitation Contribution (+/-): 0.4164 % / 0.9724 %
||T1||/||T2|| : 8.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.967560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039402 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037323 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4456 %
Double Excitation Contribution (+/-): 0.1550 % / 0.3994 %
||T1||/||T2|| : 13.3930
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 | 26 | | -0.443621 |
| 2 1 | 2 5 | 22 | | 0.868362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015001 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016949 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014892
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4017791242 10.9329661149
2 0.6100992105 16.6016440227
3 0.7746458214 21.0791850716
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.521349878334632
@@ 3 2 -112.313029792001402
@@ 3 3 -112.148483181128924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9768 %
Double Excitation Contribution : 3.0232 %
||T1||/||T2|| : 5.6637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.958746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.038546 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.047122 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.043664 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.034927 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049867 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0105 %
Double Excitation Contribution : 4.9895 %
||T1||/||T2|| : 4.3637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.946496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092343 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110728 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.050009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3380 %
Double Excitation Contribution : 2.6620 %
||T1||/||T2|| : 6.0469
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 | 28 | | 0.730835 |
| 3 1 | 2 5 | 22 | | -0.648701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.064938 |
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.034136 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.044996 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.055631 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.037675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3015417754 8.2053691063
2 0.5562150054 15.1353802143
3 0.7400945033 20.1389958819
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.621587227068403
@@ 3 2 -112.366913997122836
@@ 3 3 -112.183034499151873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.1356 % / 0.4061 %
||T1||/||T2|| : 13.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020163 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024044 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.014816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6112 %
Double Excitation Contribution (+/-): 0.4164 % / 0.9724 %
||T1||/||T2|| : 8.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.967560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046271 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039402 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4456 %
Double Excitation Contribution (+/-): 0.1550 % / 0.3994 %
||T1||/||T2|| : 13.3930
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 | 28 | | -0.443621 |
| 3 1 | 2 5 | 22 | | 0.868362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015001 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016949 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014892
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386492245 14.6573910023
2 0.5494056473 14.9500881558
3 0.9701020410 26.3978193616
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.384479777984211
@@ 4 2 -112.373723355186669
@@ 4 3 -111.953026961447861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5803 %
Double Excitation Contribution : 2.4197 %
||T1||/||T2|| : 6.3504
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 | 16 | | -0.683199 |
| 3 2 | 1 1 | 11 | | 0.683201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.044410 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.044410 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.044408 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.044408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0722 %
Double Excitation Contribution : 2.9278 %
||T1||/||T2|| : 5.7580
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 | 16 | | 0.683572 |
| 3 2 | 1 1 | 11 | | 0.683530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.039267 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.052382 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047277 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.047280 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7299 %
Double Excitation Contribution : 4.2701 %
||T1||/||T2|| : 4.7348
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 | 17 | | 0.681458 |
| 3 2 | 2 1 | 12 | | 0.681462 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.065307 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.063669 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.063669 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.065308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041329
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5064436125 13.7810317206
2 0.5362787759 14.5928878158
3 0.9582060765 26.0741137006
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.416685389978738
@@ 4 2 -112.386850226546414
@@ 4 3 -111.964922925963904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3242 %
Double Excitation Contribution (+/-): 0.1600 % / 0.5158 %
||T1||/||T2|| : 12.1230
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 | 16 | | 0.685385 |
| 3 2 | 1 1 | 11 | | 0.685401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020532 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.017992 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.017991 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1350 %
Double Excitation Contribution (+/-): 0.1865 % / 0.6785 %
||T1||/||T2|| : 10.7055
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 | 16 | | -0.688501 |
| 3 2 | 1 1 | 11 | | 0.688507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.019187 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024899 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019752 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.019752 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2571 % / 0.9300 %
||T1||/||T2|| : 9.1237
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 | 17 | | 0.688797 |
| 3 2 | 2 1 | 12 | | 0.688774 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.030534 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.029686 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.029687 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9231290024871583
Iter. 1: Coupled cluster CCSD energy : -112.9257484343375211
Iter. 2: Coupled cluster CCSD energy : -112.9315287266150563
Iter. 3: Coupled cluster CCSD energy : -112.9316996827687092
Iter. 4: Coupled cluster CCSD energy : -112.9317314157270005
Iter. 5: Coupled cluster CCSD energy : -112.9317475966041542
Iter. 6: Coupled cluster CCSD energy : -112.9317456917209483
Iter. 7: Coupled cluster CCSD energy : -112.9317458397683964
Iter. 8: Coupled cluster CCSD energy : -112.9317458696353356
Iter. 9: Coupled cluster CCSD energy : -112.9317458349335084
Iter. 10: Coupled cluster CCSD energy : -112.9317458245527206
Iter. 11: Coupled cluster CCSD energy : -112.9317458213189411
CCSD energy converged to within 0.10D-07 is -112.931745821319
Final 2-norm of the CC vector function: 5.93198325D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9231290025
Total CCSD energy: -112.9317458213
+--------------------------------------------+
! 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: 3902
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 0.5372771727 14.6200555743
2 0.5818509128 15.8329687408
3 0.6999846058 19.0475500482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.394468648593545
@@ 1 2 -112.349894908530743
@@ 1 3 -112.231761215565101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6960 %
Double Excitation Contribution : 4.3040 %
||T1||/||T2|| : 4.7153
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 | 56 | | -0.677141 |
| 3 3 | 1 1 | 61 | | 0.677141 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067449 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067449 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.060723 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6932 %
Double Excitation Contribution : 5.3068 %
||T1||/||T2|| : 4.2242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.951236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115873 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073006 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.067575 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073006 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.067575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194621
Printed all double excitations greater than 0.046073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7929 %
Double Excitation Contribution : 5.2071 %
||T1||/||T2|| : 4.2667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.241215 |
| 1 1 | 2 5 | 46 | | 0.221515 |
| 2 2 | 1 1 | 56 | | 0.624901 |
| 3 3 | 1 1 | 61 | | 0.624901 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065090 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.078597 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065090 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.064306 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050273 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064306 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.050273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045638
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.4621036007 12.5744786239
2 0.5003762418 13.6159301659
3 0.5530100789 15.0481697278
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.469642220600790
@@ 1 2 -112.431369579490948
@@ 1 3 -112.378735742458915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2466 %
Double Excitation Contribution (+/-): 0.3033 % / 0.4501 %
||T1||/||T2|| : 11.4771
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 | 56 | | 0.678550 |
| 3 3 | 1 1 | 61 | | 0.678550 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.035413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1160 %
Double Excitation Contribution (+/-): 0.1372 % / 0.7468 %
||T1||/||T2|| : 10.5887
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 | 56 | | -0.683753 |
| 3 3 | 1 1 | 61 | | 0.683753 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.046608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6445 %
Double Excitation Contribution (+/-): 0.1949 % / 1.1606 %
||T1||/||T2|| : 8.5309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.986535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043028 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.036261 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.034484 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.036261 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.034484 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.027015 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023285
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3976235302 10.8198866523
2 0.6089861682 16.5713566022
3 0.7672420585 20.8777184359
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.534122291076500
@@ 2 2 -112.322759653091325
@@ 2 3 -112.164503762818214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8213 %
Double Excitation Contribution : 5.1787 %
||T1||/||T2|| : 4.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.059853 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.055939 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.108017 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064306 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.048854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7204 %
Double Excitation Contribution : 7.2796 %
||T1||/||T2|| : 3.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.936586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.124243 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088551 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103231 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.056530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7552 %
Double Excitation Contribution : 5.2448 %
||T1||/||T2|| : 4.2505
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 | 26 | | 0.655528 |
| 2 1 | 2 5 | 22 | | -0.707725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.058417 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127025 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062212 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.058786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045803
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.3015979356 8.2068973031
2 0.5569652282 15.1557948158
3 0.7347443172 19.9934099116
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.630147885699671
@@ 2 2 -112.374780593130751
@@ 2 3 -112.197001504113430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1787 %
Double Excitation Contribution (+/-): 0.1287 % / 0.6926 %
||T1||/||T2|| : 10.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.971119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027560 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.035672 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.3163 % / 1.2086 %
||T1||/||T2|| : 8.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.964528 |
| 2 1 | 2 4 | 17 | | -0.203050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039373 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032169 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8401 %
Double Excitation Contribution (+/-): 0.1861 % / 0.9738 %
||T1||/||T2|| : 9.2312
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 | 26 | | -0.401374 |
| 2 1 | 2 5 | 22 | | 0.886669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025949 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023576 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.050077 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024229 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.027210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021540
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3976235302 10.8198866523
2 0.6089861682 16.5713566022
3 0.7672420585 20.8777184359
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.534122291076500
@@ 3 2 -112.322759653091325
@@ 3 3 -112.164503762818214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8213 %
Double Excitation Contribution : 5.1787 %
||T1||/||T2|| : 4.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.059853 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.055939 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064306 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.108017 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.048854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7204 %
Double Excitation Contribution : 7.2796 %
||T1||/||T2|| : 3.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.936586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088551 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.124243 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.056530 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.103231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7552 %
Double Excitation Contribution : 5.2448 %
||T1||/||T2|| : 4.2505
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 | 28 | | 0.655528 |
| 3 1 | 2 5 | 22 | | -0.707725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.058417 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127025 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062212 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.058786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045803
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.3015979356 8.2068973031
2 0.5569652282 15.1557948158
3 0.7347443172 19.9934099116
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.630147885699671
@@ 3 2 -112.374780593130751
@@ 3 3 -112.197001504113416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1787 %
Double Excitation Contribution (+/-): 0.1287 % / 0.6926 %
||T1||/||T2|| : 10.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.971119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027560 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.035672 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.3163 % / 1.2086 %
||T1||/||T2|| : 8.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.964528 |
| 3 1 | 2 4 | 17 | | -0.203050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048783 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039373 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8401 %
Double Excitation Contribution (+/-): 0.1861 % / 0.9738 %
||T1||/||T2|| : 9.2312
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 | 28 | | -0.401374 |
| 3 1 | 2 5 | 22 | | 0.886669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025949 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024229 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023576 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.050077 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.027210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021540
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.5330603593 14.5053102453
2 0.5372769586 14.6200497475
3 0.8909402189 24.2437166059
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.398685461972804
@@ 4 2 -112.394468862723585
@@ 4 3 -112.040805602369801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4497 %
Double Excitation Contribution : 3.5503 %
||T1||/||T2|| : 5.2121
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 | 16 | | -0.678121 |
| 3 2 | 1 1 | 11 | | 0.678121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056784 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.056784 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.056784 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.056784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9843 %
Double Excitation Contribution : 6.0157 %
||T1||/||T2|| : 3.9526
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 | 16 | | 0.671058 |
| 3 2 | 1 1 | 11 | | 0.671058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.120354 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.071285 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062414 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.062414 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193891
Printed all double excitations greater than 0.049054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7063 %
Double Excitation Contribution : 97.2937 %
||T1||/||T2|| : 0.1668
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 | 16 | | 0.067646 |
| 3 2 | 1 1 | 11 | | 0.067646 |
| 4 1 | 1 4 | 7 | | -0.039829 |
| 4 1 | 1 5 | 9 | | 0.126112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.292812 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.292812 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.820476 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201706 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.201706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.032902
Printed all double excitations greater than 0.197275
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.5003761318 13.6159271716
2 0.5240937198 14.2613155708
3 0.8524406793 23.1960908413
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.431369689529646
@@ 4 2 -112.407652101544556
@@ 4 3 -112.079305141995320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1160 %
Double Excitation Contribution (+/-): 0.1372 % / 0.7468 %
||T1||/||T2|| : 10.5888
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 | 16 | | 0.683752 |
| 3 2 | 1 1 | 11 | | 0.683752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026705 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019907 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019907 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3813 %
Double Excitation Contribution (+/-): 0.1603 % / 1.4584 %
||T1||/||T2|| : 7.7960
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 | 16 | | -0.684648 |
| 3 2 | 1 1 | 11 | | 0.684648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.062877 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034018 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4881 %
Double Excitation Contribution (+/-): 6.6295 % / 89.8824 %
||T1||/||T2|| : 0.1901
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 | 16 | | -0.126401 |
| 3 2 | 1 1 | 11 | | 0.126401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.312631 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.232184 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.312633 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.760552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.037353
Printed all double excitations greater than 0.196481
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9317458213189411
Iter. 1: Coupled cluster CC3 energy : -112.9393414989665985
Iter. 2: Coupled cluster CC3 energy : -112.9391570511845231
Iter. 3: Coupled cluster CC3 energy : -112.9394068117806853
Iter. 4: Coupled cluster CC3 energy : -112.9394447189367270
Iter. 5: Coupled cluster CC3 energy : -112.9394416175965716
Iter. 6: Coupled cluster CC3 energy : -112.9394422755627829
Iter. 7: Coupled cluster CC3 energy : -112.9394422887109783
Iter. 8: Coupled cluster CC3 energy : -112.9394422917436742
CC3 energy converged to within 0.10D-07 is -112.939442291744
Final 2-norm of the CC vector function: 6.43573041D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9317458213
Total CC3 energy: -112.9394422917
+--------------------------------------------+
! 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: 3902
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= 0.699985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5351400168 14.5619006029
2 0.5778037568 15.7228400238
3 0.6953415569 18.9212062619
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.404302274956692
@@ 1 2 -112.361638534959070
@@ 1 3 -112.244100734845347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8550 %
Double Excitation Contribution : 5.1450 %
||T1||/||T2|| : 4.2938
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 | 56 | | -0.674350 |
| 3 3 | 1 1 | 61 | | 0.674350 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073519 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073519 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074820 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8192 %
Double Excitation Contribution : 6.1808 %
||T1||/||T2|| : 3.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.122143 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.081167 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073074 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.081167 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193721
Printed all double excitations greater than 0.049723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1845 %
Double Excitation Contribution : 6.8155 %
||T1||/||T2|| : 3.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.220133 |
| 1 1 | 2 5 | 46 | | 0.218447 |
| 2 2 | 1 1 | 56 | | 0.622841 |
| 3 3 | 1 1 | 61 | | 0.622841 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.074441 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.092442 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.074441 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085248 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057861 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.085248 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.057861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.193064
Printed all double excitations greater than 0.052213
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= 0.695342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535145 14.562044
2 0.577814 15.723112
3 0.695337 18.921071
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.244105718903072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8550 %
Double Excitation Contribution : 5.1450 %
||T1||/||T2|| : 4.2938
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 | 56 | | -0.674350 |
| 3 3 | 1 1 | 61 | | 0.674350 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073519 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073519 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074820 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8192 %
Double Excitation Contribution : 6.1808 %
||T1||/||T2|| : 3.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.122143 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.081168 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073073 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.081168 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193721
Printed all double excitations greater than 0.049723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1845 %
Double Excitation Contribution : 6.8155 %
||T1||/||T2|| : 3.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.220133 |
| 1 1 | 2 5 | 46 | | 0.218447 |
| 2 2 | 1 1 | 56 | | 0.622840 |
| 3 3 | 1 1 | 61 | | 0.622840 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.074441 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.092442 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.074441 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085248 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057861 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.085248 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.057861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.193064
Printed all double excitations greater than 0.052213
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= 0.577814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535372 14.568223
2 0.578101 15.730931
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= 0.578101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535372 14.568215
2 0.578101 15.730915
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.361341772460108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9003 %
Double Excitation Contribution : 5.0997 %
||T1||/||T2|| : 4.3138
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 | 56 | | -0.674509 |
| 3 3 | 1 1 | 61 | | 0.674509 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073206 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073206 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074046 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8541 %
Double Excitation Contribution : 6.1459 %
||T1||/||T2|| : 3.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.121882 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.080870 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072871 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.080870 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193757
Printed all double excitations greater than 0.049582
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535448 14.570276
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.403994491185387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9149 %
Double Excitation Contribution : 5.0851 %
||T1||/||T2|| : 4.3204
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 | 56 | | -0.674560 |
| 3 3 | 1 1 | 61 | | 0.674560 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073100 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073100 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.073793 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.073793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045100
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.553010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4636145086 12.6155925182
2 0.5009619228 13.6318673551
3 0.5490235476 14.9396906938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.475827783165457
@@ 1 2 -112.438480368971398
@@ 1 3 -112.390418744154886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1491 %
Double Excitation Contribution (+/-): 0.3614 % / 0.4894 %
||T1||/||T2|| : 10.7947
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 | 56 | | 0.678797 |
| 3 3 | 1 1 | 61 | | 0.678797 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9946 %
Double Excitation Contribution (+/-): 0.1492 % / 0.8562 %
||T1||/||T2|| : 9.9227
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 | 56 | | -0.683564 |
| 3 3 | 1 1 | 61 | | 0.683564 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution (+/-): 0.2184 % / 1.3510 %
||T1||/||T2|| : 7.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044903 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.039972 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036993 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039972 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036993 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.030745 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.030745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
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= 0.549024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463612 12.615534
2 0.500961 13.631840
3 0.549029 14.939847
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.390413009140744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1491 %
Double Excitation Contribution (+/-): 0.3614 % / 0.4894 %
||T1||/||T2|| : 10.7947
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 | 56 | | 0.678797 |
| 3 3 | 1 1 | 61 | | 0.678797 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9946 %
Double Excitation Contribution (+/-): 0.1492 % / 0.8562 %
||T1||/||T2|| : 9.9227
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 | 56 | | -0.683564 |
| 3 3 | 1 1 | 61 | | 0.683564 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution (+/-): 0.2184 % / 1.3510 %
||T1||/||T2|| : 7.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044903 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.039972 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036993 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039972 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036993 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.030745 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.030745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
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= 0.500961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463622 12.615810
2 0.500992 13.632687
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.438450259259227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1508 %
Double Excitation Contribution (+/-): 0.3603 % / 0.4889 %
||T1||/||T2|| : 10.8054
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 | 56 | | 0.678801 |
| 3 3 | 1 1 | 61 | | 0.678801 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.1490 % / 0.8543 %
||T1||/||T2|| : 9.9335
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 | 56 | | -0.683575 |
| 3 3 | 1 1 | 61 | | 0.683575 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463629 12.615992
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.475813111019519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1524 %
Double Excitation Contribution (+/-): 0.3591 % / 0.4885 %
||T1||/||T2|| : 10.8155
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 | 56 | | 0.678801 |
| 3 3 | 1 1 | 61 | | 0.678801 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.767242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942943775 10.7292957980
2 0.6070819508 16.5195402107
3 0.7643793145 20.7998192081
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.545147914243259
@@ 2 2 -112.332360340922804
@@ 2 3 -112.175062977275687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9030 %
Double Excitation Contribution : 6.0970 %
||T1||/||T2|| : 3.9245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.947256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063041 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121583 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073177 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8565 %
Double Excitation Contribution : 10.1435 %
||T1||/||T2|| : 2.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.922541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.154551 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114191 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.126185 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.070310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189585
Printed all double excitations greater than 0.063698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5205 %
Double Excitation Contribution : 6.4795 %
||T1||/||T2|| : 3.7991
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 | 26 | | 0.493596 |
| 2 1 | 2 5 | 22 | | -0.821549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193412
Printed all double excitations greater than 0.050910
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= 0.764379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394301 10.729479
2 0.607082 16.519530
3 0.764383 20.799932
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.175058820061892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9030 %
Double Excitation Contribution : 6.0970 %
||T1||/||T2|| : 3.9245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.947254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063040 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121581 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073176 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8564 %
Double Excitation Contribution : 10.1436 %
||T1||/||T2|| : 2.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.922539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.154550 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114190 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.126188 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.070311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189585
Printed all double excitations greater than 0.063698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5205 %
Double Excitation Contribution : 6.4795 %
||T1||/||T2|| : 3.7991
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 | 26 | | 0.493596 |
| 2 1 | 2 5 | 22 | | -0.821549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193412
Printed all double excitations greater than 0.050910
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= 0.607082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394678 10.739732
2 0.607189 16.522460
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= 0.607189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394678 10.739725
2 0.607189 16.522460
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 -112.332253043172571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9463 %
Double Excitation Contribution : 6.0537 %
||T1||/||T2|| : 3.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.947379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050436 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062910 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057928 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121026 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072824 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0456 %
Double Excitation Contribution : 9.9544 %
||T1||/||T2|| : 3.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.923451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.152480 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112302 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.125027 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.069499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189785
Printed all double excitations greater than 0.063101
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395125 10.751891
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395124 10.751869
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.544318366916656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9984 %
Double Excitation Contribution : 6.0016 %
||T1||/||T2|| : 3.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.947539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049947 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062746 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057848 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.120352 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072413 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.055601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048996
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.734744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2989551445 8.1349832991
2 0.5578935875 15.1810567590
3 0.7312488216 19.8982926364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.640487147224192
@@ 2 2 -112.381548704195922
@@ 2 3 -112.208193470189869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0477 %
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
||T1||/||T2|| : 10.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.971215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019736 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040969 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
||T1||/||T2|| : 6.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.961340 |
| 2 1 | 2 4 | 17 | | -0.203472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048886 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041735 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061741 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.029297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
||T1||/||T2|| : 7.7396
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 | 26 | | -0.339672 |
| 2 1 | 2 5 | 22 | | 0.909288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040483 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.060687 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.027134 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
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= 0.731249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298962 8.135159
2 0.557880 15.180684
3 0.731253 19.898404
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.208189393844378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0477 %
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
||T1||/||T2|| : 10.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.971215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019736 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040969 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
||T1||/||T2|| : 6.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.961340 |
| 2 1 | 2 4 | 17 | | -0.203472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048886 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041735 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061741 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.029297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
||T1||/||T2|| : 7.7396
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 | 26 | | -0.339672 |
| 2 1 | 2 5 | 22 | | 0.909288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040483 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.060687 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.027134 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
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= 0.557880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299348 8.145670
2 0.557829 15.179290
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.381613638923810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.1464 % / 0.7999 %
||T1||/||T2|| : 10.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.971206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028867 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019645 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040753 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9748 %
Double Excitation Contribution (+/-): 0.4236 % / 1.6016 %
||T1||/||T2|| : 6.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.961581 |
| 2 1 | 2 4 | 17 | | -0.203386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048118 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.040923 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060762 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.028887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028462
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299843 8.159148
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299843 8.159131
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.639599751256256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0616 %
Double Excitation Contribution (+/-): 0.1454 % / 0.7930 %
||T1||/||T2|| : 10.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.971194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028782 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019531 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040474 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.027939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.767242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942943775 10.7292957980
2 0.6070819508 16.5195402107
3 0.7643793145 20.7998192081
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.545147914243245
@@ 3 2 -112.332360340922804
@@ 3 3 -112.175062977275687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9030 %
Double Excitation Contribution : 6.0970 %
||T1||/||T2|| : 3.9245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.947256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063041 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073177 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121583 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8565 %
Double Excitation Contribution : 10.1435 %
||T1||/||T2|| : 2.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.922541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114191 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.154551 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070310 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.126185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189585
Printed all double excitations greater than 0.063698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5205 %
Double Excitation Contribution : 6.4795 %
||T1||/||T2|| : 3.7991
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 | 28 | | 0.493596 |
| 3 1 | 2 5 | 22 | | -0.821549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193412
Printed all double excitations greater than 0.050910
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= 0.764379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394301 10.729479
2 0.607082 16.519530
3 0.764383 20.799932
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.175058820061892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9030 %
Double Excitation Contribution : 6.0970 %
||T1||/||T2|| : 3.9245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.947254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063040 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073176 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121581 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8564 %
Double Excitation Contribution : 10.1436 %
||T1||/||T2|| : 2.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.922539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114190 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.154550 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070311 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.126188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189585
Printed all double excitations greater than 0.063698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5205 %
Double Excitation Contribution : 6.4795 %
||T1||/||T2|| : 3.7991
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 | 28 | | 0.493596 |
| 3 1 | 2 5 | 22 | | -0.821549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193412
Printed all double excitations greater than 0.050910
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= 0.607082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394678 10.739732
2 0.607189 16.522460
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= 0.607189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394678 10.739725
2 0.607189 16.522460
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 -112.332253043172571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9463 %
Double Excitation Contribution : 6.0537 %
||T1||/||T2|| : 3.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.947379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050436 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062910 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057928 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072824 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121026 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0456 %
Double Excitation Contribution : 9.9544 %
||T1||/||T2|| : 3.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.923451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112302 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.152480 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.069499 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.125027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189785
Printed all double excitations greater than 0.063101
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395125 10.751891
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395124 10.751869
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.544318366916656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9984 %
Double Excitation Contribution : 6.0016 %
||T1||/||T2|| : 3.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.947539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049947 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062746 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057848 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072413 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.120352 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.055601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048996
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.734744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2989551445 8.1349832991
2 0.5578935875 15.1810567590
3 0.7312488216 19.8982926364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.640487147224192
@@ 3 2 -112.381548704195922
@@ 3 3 -112.208193470189869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0477 %
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
||T1||/||T2|| : 10.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.971215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040969 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019736 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
||T1||/||T2|| : 6.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.961340 |
| 3 1 | 2 4 | 17 | | -0.203472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061741 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048886 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029297 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
||T1||/||T2|| : 7.7396
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 | 28 | | -0.339672 |
| 3 1 | 2 5 | 22 | | 0.909288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.027134 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.040483 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.060687 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
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= 0.731249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298962 8.135159
2 0.557880 15.180684
3 0.731253 19.898404
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.208189393844378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0477 %
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
||T1||/||T2|| : 10.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.971215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040969 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019736 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
||T1||/||T2|| : 6.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.961340 |
| 3 1 | 2 4 | 17 | | -0.203472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061741 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048886 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029297 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
||T1||/||T2|| : 7.7396
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 | 28 | | -0.339672 |
| 3 1 | 2 5 | 22 | | 0.909288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.027134 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.040483 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.060687 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
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= 0.557880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299348 8.145670
2 0.557829 15.179290
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.381613638923810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.1464 % / 0.7999 %
||T1||/||T2|| : 10.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.971206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028867 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040753 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019645 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9748 %
Double Excitation Contribution (+/-): 0.4236 % / 1.6016 %
||T1||/||T2|| : 6.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.961581 |
| 3 1 | 2 4 | 17 | | -0.203386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060762 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048118 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.028887 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.040923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028462
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299843 8.159148
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299843 8.159131
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.639599751256242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0616 %
Double Excitation Contribution (+/-): 0.1454 % / 0.7930 %
||T1||/||T2|| : 10.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.971194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028782 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040474 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019531 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.027939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019374
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.890940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5321098239 14.4794448599
2 0.5347274430 14.5506739000
3 0.8086864635 22.0054780647
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.407332467850239
@@ 4 2 -112.404714848711748
@@ 4 3 -112.130755828205480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8434 %
Double Excitation Contribution : 4.1566 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676142 |
| 3 2 | 1 1 | 11 | | 0.676142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.064785 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.064785 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064785 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.064785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5018 %
Double Excitation Contribution : 7.4982 %
||T1||/||T2|| : 3.5124
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 | 16 | | 0.665940 |
| 3 2 | 1 1 | 11 | | 0.665940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.150654 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078534 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067807 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067807 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.078534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192356
Printed all double excitations greater than 0.054766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8853 %
Double Excitation Contribution : 97.1147 %
||T1||/||T2|| : 0.1724
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 | 16 | | 0.090571 |
| 3 2 | 1 1 | 11 | | 0.090571 |
| 4 1 | 1 4 | 7 | | -0.036298 |
| 4 1 | 1 5 | 9 | | 0.101323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.312627 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.312627 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.033972
Printed all double excitations greater than 0.197094
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= 0.808686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532197 14.481822
2 0.534914 14.555741
3 0.810952 22.067130
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= 0.810952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532195 14.481763
2 0.534909 14.555613
3 0.810892 22.065486
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.128550572440972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8639 %
Double Excitation Contribution : 4.1361 %
||T1||/||T2|| : 4.8143
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 | 16 | | -0.676216 |
| 3 2 | 1 1 | 11 | | 0.676216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.064503 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.064503 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064503 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.064503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5621 %
Double Excitation Contribution : 7.4379 %
||T1||/||T2|| : 3.5277
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 | 16 | | 0.666151 |
| 3 2 | 1 1 | 11 | | 0.666151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.149422 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078248 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067629 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067629 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.078248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8497 %
Double Excitation Contribution : 97.1503 %
||T1||/||T2|| : 0.1713
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 | 16 | | 0.089349 |
| 3 2 | 1 1 | 11 | | 0.089349 |
| 4 1 | 1 4 | 7 | | -0.036490 |
| 4 1 | 1 5 | 9 | | 0.101814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.313030 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.313030 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.033762
Printed all double excitations greater than 0.197130
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= 0.534909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532471 14.489262
2 0.535449 14.570296
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= 0.535449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532470 14.489250
2 0.535448 14.570272
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.403994627019898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9249 %
Double Excitation Contribution : 4.0751 %
||T1||/||T2|| : 4.8517
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 | 16 | | -0.676428 |
| 3 2 | 1 1 | 11 | | 0.676428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063678 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063678 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063678 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7352 %
Double Excitation Contribution : 7.2648 %
||T1||/||T2|| : 3.5728
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 | 16 | | 0.666770 |
| 3 2 | 1 1 | 11 | | 0.666770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.145858 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.077439 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067094 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067094 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192598
Printed all double excitations greater than 0.053907
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532473 14.489317
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.406969684728807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9249 %
Double Excitation Contribution : 4.0751 %
||T1||/||T2|| : 4.8517
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 | 16 | | -0.676428 |
| 3 2 | 1 1 | 11 | | 0.676428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063678 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063678 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063678 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040374
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.852441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5008035567 13.6275579957
2 0.5215054421 14.1908849514
3 0.7677876375 20.8925643945
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.438638735022209
@@ 4 2 -112.417936849686100
@@ 4 3 -112.171654654288332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9790 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8705 %
||T1||/||T2|| : 9.8460
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 | 16 | | 0.683527 |
| 3 2 | 1 1 | 11 | | 0.683527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030580 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022840 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022840 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9225 %
Double Excitation Contribution (+/-): 0.1813 % / 1.8962 %
||T1||/||T2|| : 6.8654
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 | 16 | | -0.683275 |
| 3 2 | 1 1 | 11 | | 0.683275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.080756 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.038099 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1844 %
Double Excitation Contribution (+/-): 7.4672 % / 86.3484 %
||T1||/||T2|| : 0.2568
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 | 16 | | -0.168964 |
| 3 2 | 1 1 | 11 | | 0.168964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.331696 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.248320 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.331696 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.733292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.049737
Printed all double excitations greater than 0.193717
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= 0.767788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500849 13.628782
2 0.521696 14.196065
3 0.770109 20.955739
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= 0.770109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500849 13.628802
2 0.521694 14.196017
3 0.770047 20.954056
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.169394862156665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9838 %
Double Excitation Contribution (+/-): 0.1501 % / 0.8662 %
||T1||/||T2|| : 9.8692
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 | 16 | | 0.683542 |
| 3 2 | 1 1 | 11 | | 0.683542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030440 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022716 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022716 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9419 %
Double Excitation Contribution (+/-): 0.1807 % / 1.8774 %
||T1||/||T2|| : 6.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.683337 |
| 3 2 | 1 1 | 11 | | 0.683337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.080016 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037927 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0213 %
Double Excitation Contribution (+/-): 7.4700 % / 86.5086 %
||T1||/||T2|| : 0.2531
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 | 16 | | -0.166736 |
| 3 2 | 1 1 | 11 | | 0.166736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.331890 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.248338 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.331890 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.733682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.049077
Printed all double excitations greater than 0.193885
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= 0.521694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500977 13.632268
2 0.522175 14.209115
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= 0.522175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500977 13.632271
2 0.522175 14.209111
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.417267042730799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.1491 % / 0.8550 %
||T1||/||T2|| : 9.9296
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 | 16 | | 0.683576 |
| 3 2 | 1 1 | 11 | | 0.683576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030081 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022409 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022409 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9910 %
Double Excitation Contribution (+/-): 0.1790 % / 1.8300 %
||T1||/||T2|| : 6.9839
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 | 16 | | -0.683495 |
| 3 2 | 1 1 | 11 | | 0.683495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.078112 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037510 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028348
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500990 13.632631
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.438452317556013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9968 %
Double Excitation Contribution (+/-): 0.1490 % / 0.8542 %
||T1||/||T2|| : 9.9338
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 | 16 | | 0.683578 |
| 3 2 | 1 1 | 11 | | 0.683578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030058 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022389 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022389 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020032
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6514517982
Total MP2 energy: -112.9202483825
Total CC2 energy: -112.9231290025
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5494058 | 14.95009 | 120580.626 | 97.77 |
| ^1A1 | 2 | 0.5856240 | 15.93564 | 128529.616 | 96.85 |
| ^1A1 | 3 | 0.6991928 | 19.02600 | 153455.078 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4697464 | 12.78245 | 103097.415 | 99.40 |
| ^3A1 | 2 | 0.5064442 | 13.78105 | 111151.657 | 99.32 |
| ^3A1 | 3 | 0.5559734 | 15.12881 | 122022.052 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4017791 | 10.93297 | 88180.324 | 96.98 |
| ^1B1 | 2 | 0.6100992 | 16.60164 | 133901.298 | 95.01 |
| ^1B1 | 3 | 0.7746458 | 21.07919 | 170015.105 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3015418 | 8.20537 | 66180.769 | 99.46 |
| ^3B1 | 2 | 0.5562150 | 15.13538 | 122075.082 | 98.61 |
| ^3B1 | 3 | 0.7400945 | 20.13900 | 162431.967 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4017791 | 10.93297 | 88180.324 | 96.98 |
| ^1B2 | 2 | 0.6100992 | 16.60164 | 133901.298 | 95.01 |
| ^1B2 | 3 | 0.7746458 | 21.07919 | 170015.105 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3015418 | 8.20537 | 66180.769 | 99.46 |
| ^3B2 | 2 | 0.5562150 | 15.13538 | 122075.082 | 98.61 |
| ^3B2 | 3 | 0.7400945 | 20.13900 | 162431.967 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5386492 | 14.65739 | 118219.839 | 97.58 |
| ^1A2 | 2 | 0.5494056 | 14.95009 | 120580.601 | 97.07 |
| ^1A2 | 3 | 0.9701020 | 26.39782 | 212912.786 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5064436 | 13.78103 | 111151.524 | 99.32 |
| ^3A2 | 2 | 0.5362788 | 14.59289 | 117699.586 | 99.14 |
| ^3A2 | 3 | 0.9582061 | 26.07411 | 210301.923 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3737232413
2 ^1A1 -112.3375049759
3 ^1A1 -112.2239362156
1 ^3A1 -112.4533826125
2 ^3A1 -112.4166847826
3 ^3A1 -112.3671556188
1 ^1B1 -112.5213498783
2 ^1B1 -112.3130297920
3 ^1B1 -112.1484831811
1 ^3B1 -112.6215872271
2 ^3B1 -112.3669139971
3 ^3B1 -112.1830344992
1 ^1B2 -112.5213498783
2 ^1B2 -112.3130297920
3 ^1B2 -112.1484831811
1 ^3B2 -112.6215872271
2 ^3B2 -112.3669139971
3 ^3B2 -112.1830344992
1 ^1A2 -112.3844797780
2 ^1A2 -112.3737233552
3 ^1A2 -111.9530269614
1 ^3A2 -112.4166853900
2 ^3A2 -112.3868502265
3 ^3A2 -111.9649229260
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9231290025
Total CCSD energy: -112.9317458213
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5372772 | 14.62006 | 117918.708 | 95.70 |
| ^1A1 | 2 | 0.5818509 | 15.83297 | 127701.513 | 94.69 |
| ^1A1 | 3 | 0.6999846 | 19.04755 | 153628.862 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4621036 | 12.57448 | 101420.016 | 99.25 |
| ^3A1 | 2 | 0.5003762 | 13.61593 | 109819.890 | 99.12 |
| ^3A1 | 3 | 0.5530101 | 15.04817 | 121371.682 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3976235 | 10.81989 | 87268.277 | 94.82 |
| ^1B1 | 2 | 0.6089862 | 16.57136 | 133657.014 | 92.72 |
| ^1B1 | 3 | 0.7672421 | 20.87772 | 168390.166 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3015979 | 8.20690 | 66193.095 | 99.18 |
| ^3B1 | 2 | 0.5569652 | 15.15579 | 122239.737 | 98.48 |
| ^3B1 | 3 | 0.7347443 | 19.99341 | 161257.737 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3976235 | 10.81989 | 87268.277 | 94.82 |
| ^1B2 | 2 | 0.6089862 | 16.57136 | 133657.014 | 92.72 |
| ^1B2 | 3 | 0.7672421 | 20.87772 | 168390.166 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3015979 | 8.20690 | 66193.095 | 99.18 |
| ^3B2 | 2 | 0.5569652 | 15.15579 | 122239.737 | 98.48 |
| ^3B2 | 3 | 0.7347443 | 19.99341 | 161257.737 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5330604 | 14.50531 | 116993.225 | 96.45 |
| ^1A2 | 2 | 0.5372770 | 14.62005 | 117918.661 | 93.98 |
| ^1A2 | 3 | 0.8909402 | 24.24372 | 195538.774 | 2.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5003761 | 13.61593 | 109819.866 | 99.12 |
| ^3A2 | 2 | 0.5240937 | 14.26132 | 115025.275 | 98.38 |
| ^3A2 | 3 | 0.8524407 | 23.19609 | 187089.102 | 3.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3944686486
2 ^1A1 -112.3498949085
3 ^1A1 -112.2317612156
1 ^3A1 -112.4696422206
2 ^3A1 -112.4313695795
3 ^3A1 -112.3787357425
1 ^1B1 -112.5341222911
2 ^1B1 -112.3227596531
3 ^1B1 -112.1645037628
1 ^3B1 -112.6301478857
2 ^3B1 -112.3747805931
3 ^3B1 -112.1970015041
1 ^1B2 -112.5341222911
2 ^1B2 -112.3227596531
3 ^1B2 -112.1645037628
1 ^3B2 -112.6301478857
2 ^3B2 -112.3747805931
3 ^3B2 -112.1970015041
1 ^1A2 -112.3986854620
2 ^1A2 -112.3944688627
3 ^1A2 -112.0408056024
1 ^3A2 -112.4313696895
2 ^3A2 -112.4076521015
3 ^3A2 -112.0793051420
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9317458213
Total CC3 energy: -112.9394422917
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5354478 | 14.57028 | 117517.208 | 94.91 |
| ^1A1 | 2 | 0.5781005 | 15.73092 | 126878.397 | 93.85 |
| ^1A1 | 3 | 0.6953366 | 18.92107 | 152608.737 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4636292 | 12.61599 | 101754.843 | 99.15 |
| ^3A1 | 2 | 0.5009920 | 13.63269 | 109955.041 | 99.00 |
| ^3A1 | 3 | 0.5490293 | 14.93985 | 120497.998 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3951239 | 10.75187 | 86719.677 | 94.00 |
| ^1B1 | 2 | 0.6071892 | 16.52246 | 133262.635 | 90.05 |
| ^1B1 | 3 | 0.7643835 | 20.79993 | 167762.779 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2998425 | 8.15913 | 65807.830 | 99.06 |
| ^3B1 | 2 | 0.5578287 | 15.17929 | 122429.237 | 97.97 |
| ^3B1 | 3 | 0.7312529 | 19.89840 | 160491.459 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3951239 | 10.75187 | 86719.677 | 94.00 |
| ^1B2 | 2 | 0.6071892 | 16.52246 | 133262.635 | 90.05 |
| ^1B2 | 3 | 0.7643835 | 20.79993 | 167762.779 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2998425 | 8.15913 | 65807.830 | 99.06 |
| ^3B2 | 2 | 0.5578287 | 15.17929 | 122429.237 | 97.97 |
| ^3B2 | 3 | 0.7312529 | 19.89840 | 160491.459 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5324726 | 14.48932 | 116864.228 | 95.92 |
| ^1A2 | 2 | 0.5354477 | 14.57027 | 117517.178 | 92.74 |
| ^1A2 | 3 | 0.8108917 | 22.06549 | 177970.160 | 2.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5009900 | 13.63263 | 109954.589 | 99.00 |
| ^3A2 | 2 | 0.5221752 | 14.20911 | 114604.219 | 97.99 |
| ^3A2 | 3 | 0.7700474 | 20.95406 | 169005.874 | 6.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4039944912
2 ^1A1 -112.3613417725
3 ^1A1 -112.2441057189
1 ^3A1 -112.4758131110
2 ^3A1 -112.4384502593
3 ^3A1 -112.3904130091
1 ^1B1 -112.5443183669
2 ^1B1 -112.3322530432
3 ^1B1 -112.1750588201
1 ^3B1 -112.6395997513
2 ^3B1 -112.3816136389
3 ^3B1 -112.2081893938
1 ^1B2 -112.5443183669
2 ^1B2 -112.3322530432
3 ^1B2 -112.1750588201
1 ^3B2 -112.6395997513
2 ^3B2 -112.3816136389
3 ^3B2 -112.2081893938
1 ^1A2 -112.4069696847
2 ^1A2 -112.4039946270
3 ^1A2 -112.1285505724
1 ^3A2 -112.4384523176
2 ^3A2 -112.4172670427
3 ^3A2 -112.1693948622
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1247.183 163.192
Date and time (Linux) : Wed Oct 9 14:39:36 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 minutes 47 seconds
Total wall time used in DALTON: 2 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 14:39:36 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink