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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 15:36:38 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.51363560 Isotope 1
5 : 0.00000000 0.00000000 -0.88636440 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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: F B 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.825626 0.000000 1.000000 0.000000
IC 3.825626 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 132103.61 MHz ( 4.406502 cm-1)
@ Nuclear repulsion energy : 32.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F 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 0.19089835 0.48521518 1.61850363
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: 0.05 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
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
-0.107055
Huckel EWMO eigenvalues for symmetry : 2
-0.838697 -0.201203
Huckel EWMO eigenvalues for symmetry : 3
-0.838697 -0.201203
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:36:38 2019
Host name : nazare022.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
-Implicit frozen core calculation
-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 -122.312699747 3.96D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.971022
@ MULPOP B -0.17; F 0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.930517151 1.23D+00 -6.18D-01 5 1 1 0
Virial theorem: -V/T = 1.939442
@ MULPOP B -0.54; F 0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.980524195 2.68D-01 -5.00D-02 5 1 1 0
Virial theorem: -V/T = 1.956590
@ MULPOP B -0.80; F 0.80;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.985112305 5.88D-02 -4.59D-03 5 1 1 0
Virial theorem: -V/T = 1.954192
@ MULPOP B -0.79; F 0.79;
-----------------------------------------------------------------------------
@ 5 -122.985459011 1.29D-02 -3.47D-04 5 1 1 0
Virial theorem: -V/T = 1.954544
@ MULPOP B -0.81; F 0.81;
-----------------------------------------------------------------------------
@ 6 -122.985486193 2.09D-03 -2.72D-05 5 1 1 0
Virial theorem: -V/T = 1.954475
@ MULPOP B -0.81; F 0.81;
-----------------------------------------------------------------------------
@ 7 -122.985486959 3.45D-04 -7.66D-07 5 1 1 0
Virial theorem: -V/T = 1.954489
@ MULPOP B -0.82; F 0.82;
-----------------------------------------------------------------------------
@ 8 -122.985486974 3.86D-05 -1.50D-08 5 1 1 0
Virial theorem: -V/T = 1.954486
@ MULPOP B -0.82; F 0.82;
-----------------------------------------------------------------------------
@ 9 -122.985486974 2.84D-06 -1.72D-10 5 1 1 0
Virial theorem: -V/T = 1.954487
@ MULPOP B -0.82; F 0.82;
-----------------------------------------------------------------------------
@ 10 -122.985486974 3.58D-07 -5.40D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -122.985486973989 3.58D-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 -26.47417867 -7.72454007 -1.95646590 -1.00601671 -0.34695373
0.23191246 0.44251002 0.88200057 0.95598333 1.45637733
1.74653243 2.44412365 3.60006186 3.84596290 6.20178342
8.04451750
2 B1 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073
4.36323431
3 B2 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073
4.36323431
4 A2 0.88200057 3.84596290
E(LUMO) : 0.19268022 au (symmetry 2)
- E(HOMO) : -0.34695373 au (symmetry 1)
------------------------------------------
gap : 0.53963395 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.985486973989
@ Nuclear repulsion: 32.142857142857
@ Electronic energy: -155.128344116846
@ Final gradient norm: 0.000000357925
Date and time (Linux) : Wed Oct 9 15:36:38 2019
Host name : nazare022.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 B :s -0.0014 1.0030 -0.0586 0.0185 -0.0403 -0.0648 -0.1367
2 B :s -0.0037 0.0560 0.6909 -0.6403 0.5405 -0.2509 -0.9111
3 B :s 0.0016 -0.0315 -0.4023 0.4150 0.3532 1.2199 2.3515
4 B :pz -0.0025 0.0361 0.5439 -0.6351 -0.5543 0.2102 1.0388
5 B :pz 0.0014 -0.0175 -0.2733 0.3393 0.1147 1.0345 -1.1127
6 B :dxx 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530
7 B :dyy 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530
8 B :dzz -0.0001 0.0047 0.0577 -0.0633 -0.0357 0.0043 -0.2392
9 F :s 1.0015 -0.0045 0.0104 -0.0183 -0.0127 0.0178 0.0267
10 F :s 0.0104 0.0487 1.0285 0.1269 -0.2064 -0.1932 0.1244
11 F :s -0.0032 -0.0657 -0.5902 0.6438 0.0941 -0.7940 -0.5513
12 F :pz -0.0040 -0.0440 -0.2677 1.0381 0.0554 -0.1164 -0.0639
13 F :pz 0.0022 0.0307 0.1886 -0.2521 -0.0751 -0.0886 0.4564
14 F :dxx -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079
15 F :dyy -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079
16 F :dzz -0.0005 0.0071 0.0228 -0.0217 -0.0150 0.0002 -0.0203
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.3184 0.9382 -0.1349 0.5330 1.4269 -0.0000
2 B :s -0.0000 -1.5573 4.3252 0.7826 1.1136 5.7671 -0.0000
3 B :s 0.0000 0.3873 -2.4740 1.1672 -1.3768 -3.3023 -0.0000
4 B :pz -0.0000 0.0642 -0.4227 -0.4944 -0.7438 3.3948 -0.0000
5 B :pz 0.0000 -0.4598 -0.4033 0.4686 0.5611 -1.5344 0.0000
6 B :dxx -0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 0.1336
7 B :dyy 0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 -0.1336
8 B :dzz -0.0000 -0.4767 -1.0036 -0.7464 -0.1150 0.5092 -0.0000
9 F :s -0.0000 -0.0271 -0.0835 0.2886 0.7425 -0.2209 0.0000
10 F :s -0.0000 -0.2668 -0.5062 1.2864 2.8018 -0.9731 0.0000
11 F :s 0.0000 1.3328 0.9950 -1.1640 -3.7634 -2.6838 0.0000
12 F :pz 0.0000 0.4251 -0.6069 0.7687 -0.6263 0.9461 -0.0000
13 F :pz -0.0000 -0.3658 2.1070 -0.8836 1.4754 -0.0293 0.0000
14 F :dxx -0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 -0.5115
15 F :dyy 0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 0.5115
16 F :dzz 0.0000 -0.0230 0.0132 0.0206 0.3273 0.3932 -0.0000
Orbital 15
1 B :s 4.3116
2 B :s 13.8875
3 B :s -8.0762
4 B :pz 5.4596
5 B :pz -2.7521
6 B :dxx -0.3587
7 B :dyy -0.3587
8 B :dzz 0.1652
9 F :s 0.1968
10 F :s 0.5892
11 F :s -7.5381
12 F :pz 0.9155
13 F :pz 2.4071
14 F :dxx 0.2813
15 F :dyy 0.2813
16 F :dzz -0.4923
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469
2 B :px 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250
3 B :dxz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298
4 F :px -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428
5 F :px 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076
6 F :dxz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469
2 B :py 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250
3 B :dyz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298
4 F :py -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428
5 F :py 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076
6 F :dyz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9887 -0.2672
2 F :dxy -0.0475 1.0231
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:36:38 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4742
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7245
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -123.2114836513615188
Iter. 1: Coupled cluster CC2 energy : -123.2114006542254288
Iter. 2: Coupled cluster CC2 energy : -123.2126191161191855
Iter. 3: Coupled cluster CC2 energy : -123.2127809085512808
Iter. 4: Coupled cluster CC2 energy : -123.2127603531498892
Iter. 5: Coupled cluster CC2 energy : -123.2127591607626726
Iter. 6: Coupled cluster CC2 energy : -123.2127596993200029
Iter. 7: Coupled cluster CC2 energy : -123.2127597125341936
Iter. 8: Coupled cluster CC2 energy : -123.2127596967606422
Iter. 9: Coupled cluster CC2 energy : -123.2127596968886252
CC2 energy converged to within 0.10D-07 is -123.212759696889
Final 2-norm of the CC vector function: 2.55296785D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.9854869740
Total MP2 energy: -123.2114836514
Total CC2 energy: -123.2127596969
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3469650800 9.4414000994
2 0.5489884724 14.9387362495
3 0.8212861156 22.3483320382
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.865794616887229
@@ 1 2 -122.663771224482645
@@ 1 3 -122.391473581275761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8707 %
Double Excitation Contribution : 2.1293 %
||T1||/||T2|| : 6.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.053327 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.091114 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.033310 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.040868 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.040868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6056 %
Double Excitation Contribution : 1.3944 %
||T1||/||T2|| : 8.4092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.987852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056595 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.038083 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.031029 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.028486 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.038083 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.031028 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.028486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1538 %
Double Excitation Contribution : 3.8462 %
||T1||/||T2|| : 5.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.951673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.053265 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.045462 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.056505 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | 678 | 0.061100 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.056509 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | 873 | 0.061100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3196133049 8.6971204373
2 0.4391612974 11.9501867941
3 0.7896436639 21.4872971283
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.893146392023084
@@ 1 2 -122.773598399472718
@@ 1 3 -122.423116032955363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5706 %
Double Excitation Contribution (+/-): 0.0842 % / 0.3452 %
||T1||/||T2|| : 15.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.991774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032605 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.023055 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019713 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8368 %
Double Excitation Contribution (+/-): 0.0284 % / 0.1348 %
||T1||/||T2|| : 24.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.993615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.011578 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.010165 |
| 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | 0.008650 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.013210 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.013209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199837
Printed all double excitations greater than 0.008079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8103 %
Double Excitation Contribution (+/-): 0.4809 % / 0.7088 %
||T1||/||T2|| : 9.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.834700 |
| 2 2 | 1 1 | 34 | | -0.340463 |
| 3 3 | 1 1 | 39 | | -0.340432 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026416 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | (+) 678 | -0.022246 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | (-) 678 | -0.026751 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026413 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | (+) 873 | -0.022246 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | (-) 873 | -0.026751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021815
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3116522653 8.4804895304
2 0.6092730641 16.5791634354
3 0.7852336880 21.3672955780
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.901107431608821
@@ 2 2 -122.603486632811325
@@ 2 3 -122.427526008917084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6590 %
Double Excitation Contribution : 2.3410 %
||T1||/||T2|| : 6.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.986245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056457 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.092718 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.032279 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.051886 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.032279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9559 %
Double Excitation Contribution : 2.0441 %
||T1||/||T2|| : 6.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.984889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.034566 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084083 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.043798 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.033697 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.033697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8587 %
Double Excitation Contribution : 4.1413 %
||T1||/||T2|| : 4.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.957501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048923 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.063943 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.043825 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.059349 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.073174 |
| 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.045474 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.060452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293958057 6.2421774050
2 0.5280592092 14.3692220270
3 0.7729886657 21.0340915734
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.983363891190251
@@ 2 2 -122.684700487695423
@@ 2 3 -122.439771031149718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7363 %
Double Excitation Contribution (+/-): 0.0438 % / 0.2199 %
||T1||/||T2|| : 19.4478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964243 |
| 2 1 | 2 3 | 12 | | -0.255035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011254 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024460 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013067 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010872 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.012403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7695 %
Double Excitation Contribution (+/-): 0.0479 % / 0.1825 %
||T1||/||T2|| : 20.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.250252 |
| 2 1 | 2 3 | 12 | | 0.966151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.010784 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.009764 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012068 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014858 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.012757 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.011739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199769
Printed all double excitations greater than 0.009602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5181 %
Double Excitation Contribution (+/-): 0.4994 % / 0.9825 %
||T1||/||T2|| : 8.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.958166 |
| 2 1 | 2 2 | 7 | | -0.231827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.024737 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.027494 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031515 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.026632 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029329 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.029155 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | 0.030839 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | -0.029528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3116522653 8.4804895304
2 0.6092730641 16.5791634354
3 0.7852336880 21.3672955780
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.901107431608821
@@ 3 2 -122.603486632811325
@@ 3 3 -122.427526008917084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6590 %
Double Excitation Contribution : 2.3410 %
||T1||/||T2|| : 6.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.986245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056457 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.092718 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.032279 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.051886 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.032279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9559 %
Double Excitation Contribution : 2.0441 %
||T1||/||T2|| : 6.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.984889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.034566 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084083 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.043798 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.033697 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.033697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8587 %
Double Excitation Contribution : 4.1413 %
||T1||/||T2|| : 4.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.957501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048923 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073174 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.045474 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.060452 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.063943 |
| 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.043825 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.059349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293958057 6.2421774050
2 0.5280592092 14.3692220270
3 0.7729886657 21.0340915734
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.983363891190251
@@ 3 2 -122.684700487695437
@@ 3 3 -122.439771031149718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7363 %
Double Excitation Contribution (+/-): 0.0438 % / 0.2199 %
||T1||/||T2|| : 19.4478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964243 |
| 3 1 | 2 3 | 12 | | -0.255035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011254 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024460 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013067 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012403 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7695 %
Double Excitation Contribution (+/-): 0.0479 % / 0.1825 %
||T1||/||T2|| : 20.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.250252 |
| 3 1 | 2 3 | 12 | | 0.966151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.010784 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.009764 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.012068 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014858 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.012757 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.011739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199769
Printed all double excitations greater than 0.009602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5181 %
Double Excitation Contribution (+/-): 0.4994 % / 0.9825 %
||T1||/||T2|| : 8.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.958166 |
| 3 1 | 2 2 | 7 | | -0.231827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.024737 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.029155 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.030839 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029528 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.031515 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | -0.029329 |
| 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | -0.026632 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.027494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 7
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 0.8455920846 23.0097310987
2 0.8470265698 23.0487654268
3 0.8768493004 23.8602832084
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.367167612296214
@@ 4 2 -122.365733127090508
@@ 4 3 -122.335910396452135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5653 %
Double Excitation Contribution : 5.4347 %
||T1||/||T2|| : 4.1714
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 | 12 | | 0.659537 |
| 3 2 | 1 1 | 7 | | 0.659537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.135576 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.046979 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.046979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6403 %
Double Excitation Contribution : 3.3597 %
||T1||/||T2|| : 5.3632
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 | 12 | | 0.675946 |
| 3 2 | 1 1 | 7 | | -0.675946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041783 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | 0.036963 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | -0.036963 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.041783 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.041783 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.041783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196612
Printed all double excitations greater than 0.036659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1687 %
Double Excitation Contribution : 7.8313 %
||T1||/||T2|| : 3.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.936107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.241443 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.059941 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.059941 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.056574 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.058323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192009
Printed all double excitations greater than 0.055969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
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 0.8099690209 22.0403782268
2 0.8448894344 22.9906110136
3 0.8536000795 23.2276397241
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.402790675954108
@@ 4 2 -122.367870262516931
@@ 4 3 -122.359159617418868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3800 %
Double Excitation Contribution (+/-): 0.1886 % / 0.4315 %
||T1||/||T2|| : 12.6602
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 | 12 | | 0.493250 |
| 3 2 | 1 1 | 7 | | 0.493250 |
| 4 1 | 1 3 | 5 | | -0.675750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 7 1 | (-) 7 | -0.003271 |
| 3 2 1 1 | 3 1 2 1 | 8 1 | (-) 8 | -0.003321 |
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.004037 |
| 3 2 1 1 | 1 2 1 2 | 1 7 | (-) 169 | 0.003271 |
| 3 2 1 1 | 1 3 1 2 | 1 8 | (-) 197 | 0.003321 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | -0.004037 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.004313 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.004313 |
| 1 2 3 1 | 1 1 1 1 | 18 1 | (-) 18 | 0.003177 |
| 1 2 3 1 | 7 1 1 1 | 24 1 | (-) 24 | 0.004251 |
| 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | 0.003164 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005006 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | -0.006025 |
| 1 2 3 1 | 10 1 1 3 | 27 11 | (+) 307 | 0.004159 |
| 1 2 3 1 | 1 2 1 3 | 18 12 | (-) 326 | 0.005054 |
| 1 2 3 1 | 10 2 1 3 | 27 12 | (+) 335 | -0.005570 |
| 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | -0.003164 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (+) 431 | 0.004159 |
| 3 1 1 2 | 2 1 3 1 | 12 16 | (+) 432 | -0.005570 |
| 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | 0.005006 |
| 3 1 1 2 | 1 5 1 1 | 1 20 | (-) 533 | 0.003177 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | -0.006025 |
| 3 1 1 2 | 2 5 3 1 | 12 20 | (-) 544 | 0.005054 |
| 3 1 1 2 | 1 11 1 1 | 1 26 | (-) 701 | 0.004251 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.009091 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.010022 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.009675 |
| 4 1 1 1 | 2 3 2 2 | 4 14 | (-) 996 | -0.005509 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | -0.003816 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | 0.004415 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | -0.004403 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.004124 |
| 4 1 1 1 | 1 7 1 2 | 1 18 | (+) 1057 | 0.006918 |
| 4 1 1 1 | 1 7 1 2 | 1 18 | (-) 1057 | -0.007424 |
| 4 1 1 1 | 2 7 1 2 | 2 18 | (+) 1058 | -0.006040 |
| 4 1 1 1 | 2 7 1 2 | 2 18 | (-) 1058 | 0.007057 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | 0.005792 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (-) 1059 | -0.005920 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.014147 |
| 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.008233 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.006292 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | -0.003555 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.003585 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | 0.005356 |
| 4 1 1 1 | 1 11 3 2 | 5 22 | (-) 1125 | 0.003976 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.007297 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.007837 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | -0.008912 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.011323 |
| 4 1 1 1 | 2 10 1 3 | 2 32 | (-) 1282 | -0.004458 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (+) 1283 | 0.007573 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.005638 |
| 4 1 1 1 | 2 10 3 3 | 6 32 | (+) 1286 | -0.004172 |
| 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.004893 |
| 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.008233 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.006292 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | (-) 1299 | -0.013435 |
| 3 1 2 1 | 2 6 1 2 | 8 17 | (-) 1048 | -0.003410 |
| 3 1 2 1 | 3 6 1 2 | 9 17 | (+) 1049 | 0.004869 |
| 3 1 2 1 | 3 6 1 2 | 9 17 | (-) 1049 | -0.003969 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.009400 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.007109 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | -0.008912 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.011323 |
| 3 1 2 1 | 5 7 1 2 | 11 18 | (-) 1067 | 0.004458 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | (-) 1079 | -0.013435 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.012467 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.004862 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (-) 1082 | -0.007043 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.004982 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.005419 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (+) 1111 | -0.004669 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.003561 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | -0.003816 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | 0.004415 |
| 3 1 2 1 | 2 9 1 3 | 8 31 | (+) 1272 | 0.006918 |
| 3 1 2 1 | 2 9 1 3 | 8 31 | (-) 1272 | -0.007424 |
| 3 1 2 1 | 3 9 1 3 | 9 31 | (+) 1273 | -0.006040 |
| 3 1 2 1 | 3 9 1 3 | 9 31 | (-) 1273 | 0.007057 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | 0.005792 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (-) 1274 | -0.005920 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.012467 |
| 2 1 3 1 | 4 2 1 2 | 15 13 | (-) 991 | -0.005509 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.007297 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.007837 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (+) 1068 | 0.007573 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | -0.005638 |
| 2 1 3 1 | 4 7 1 2 | 15 18 | (+) 1071 | -0.004172 |
| 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.004893 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.013309 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (-) 1084 | -0.012076 |
| 2 1 3 1 | 5 10 1 2 | 16 21 | (-) 1120 | 0.003597 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.004403 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | 0.004124 |
| 2 1 3 1 | 4 8 1 3 | 15 30 | (-) 1263 | -0.003410 |
| 2 1 3 1 | 5 8 1 3 | 16 30 | (+) 1264 | 0.004869 |
| 2 1 3 1 | 5 8 1 3 | 16 30 | (-) 1264 | -0.003969 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.009400 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.007109 |
| 2 1 3 1 | 1 10 1 3 | 12 32 | (-) 1292 | -0.007043 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.005419 |
| 2 1 3 1 | 3 10 1 3 | 14 32 | (-) 1294 | -0.012076 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.014147 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.004862 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.004982 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | -0.003555 |
| 3 2 2 2 | 1 2 1 1 | 7 35 | (-) 1335 | 0.003976 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.003585 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | 0.005356 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (+) 1326 | -0.004669 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | 0.003561 |
| 2 2 3 2 | 1 2 1 1 | 12 35 | (-) 1340 | 0.003597 |
| 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.013309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5622 %
Double Excitation Contribution (+/-): 0.3495 % / 1.0883 %
||T1||/||T2|| : 8.2797
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 | 12 | | -0.682198 |
| 3 2 | 1 1 | 7 | | 0.682198 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.047301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4902 %
||T1||/||T2|| : 12.3879
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 | 12 | | 0.460117 |
| 3 2 | 1 1 | 7 | | 0.460117 |
| 4 1 | 1 3 | 5 | | 0.740290 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.003796 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | -0.003796 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.008247 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.008247 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.006120 |
| 1 2 3 1 | 7 1 1 1 | 24 1 | (-) 24 | 0.004032 |
| 1 2 3 1 | 10 1 1 1 | 27 1 | (+) 27 | -0.003418 |
| 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | 0.003598 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.004686 |
| 1 2 3 1 | 2 1 1 3 | 19 11 | (-) 299 | -0.006113 |
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.014661 |
| 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.010378 |
| 3 1 1 2 | 1 1 1 1 | 1 16 | (+) 421 | -0.003418 |
| 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | -0.003598 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.014661 |
| 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.010378 |
| 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | 0.004686 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.006120 |
| 3 1 1 2 | 1 6 3 1 | 11 21 | (-) 571 | 0.006113 |
| 3 1 1 2 | 1 11 1 1 | 1 26 | (-) 701 | 0.004032 |
| 1 1 3 2 | 1 1 1 1 | 18 16 | (-) 438 | 0.003601 |
| 1 1 3 2 | 10 5 1 1 | 27 20 | (-) 559 | 0.003601 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.010434 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.011434 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.010918 |
| 4 1 1 1 | 2 3 2 2 | 4 14 | (-) 996 | 0.003902 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | -0.003672 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | 0.004261 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | -0.004194 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.003935 |
| 4 1 1 1 | 1 7 1 2 | 1 18 | (+) 1057 | 0.006678 |
| 4 1 1 1 | 1 7 1 2 | 1 18 | (-) 1057 | -0.007159 |
| 4 1 1 1 | 2 7 1 2 | 2 18 | (+) 1058 | -0.005855 |
| 4 1 1 1 | 2 7 1 2 | 2 18 | (-) 1058 | 0.006835 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | 0.005581 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (-) 1059 | -0.005717 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.013708 |
| 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.007891 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.006092 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.005261 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | 0.006160 |
| 4 1 1 1 | 2 10 3 2 | 6 21 | (+) 1110 | -0.003901 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.007141 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.007681 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | -0.005867 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.011088 |
| 4 1 1 1 | 2 10 1 3 | 2 32 | (+) 1282 | -0.004936 |
| 4 1 1 1 | 2 10 1 3 | 2 32 | (-) 1282 | -0.004195 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (+) 1283 | 0.004488 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.003624 |
| 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.005155 |
| 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.007891 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.006092 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | (-) 1299 | -0.012895 |
| 3 1 2 1 | 2 6 1 2 | 8 17 | (-) 1048 | -0.003280 |
| 3 1 2 1 | 3 6 1 2 | 9 17 | (+) 1049 | 0.004623 |
| 3 1 2 1 | 3 6 1 2 | 9 17 | (-) 1049 | -0.003791 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.006711 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.005546 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | -0.005867 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.011088 |
| 3 1 2 1 | 5 7 1 2 | 11 18 | (+) 1067 | 0.004936 |
| 3 1 2 1 | 5 7 1 2 | 11 18 | (-) 1067 | 0.004195 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | (-) 1079 | -0.012895 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.012114 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.005340 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (-) 1082 | -0.006730 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.004939 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.005277 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | -0.003672 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | 0.004261 |
| 3 1 2 1 | 2 9 1 3 | 8 31 | (+) 1272 | 0.006678 |
| 3 1 2 1 | 2 9 1 3 | 8 31 | (-) 1272 | -0.007159 |
| 3 1 2 1 | 3 9 1 3 | 9 31 | (+) 1273 | -0.005855 |
| 3 1 2 1 | 3 9 1 3 | 9 31 | (-) 1273 | 0.006835 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | 0.005581 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (-) 1274 | -0.005717 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.012114 |
| 2 1 3 1 | 4 2 1 2 | 15 13 | (-) 991 | 0.003902 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.007141 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.007681 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (+) 1068 | 0.004488 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | -0.003624 |
| 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.005155 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.012692 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (-) 1084 | -0.011630 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.004194 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | 0.003935 |
| 2 1 3 1 | 4 8 1 3 | 15 30 | (-) 1263 | -0.003280 |
| 2 1 3 1 | 5 8 1 3 | 16 30 | (+) 1264 | 0.004623 |
| 2 1 3 1 | 5 8 1 3 | 16 30 | (-) 1264 | -0.003791 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.006711 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.005546 |
| 2 1 3 1 | 1 10 1 3 | 12 32 | (-) 1292 | -0.006730 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.005277 |
| 2 1 3 1 | 3 10 1 3 | 14 32 | (-) 1294 | -0.011630 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.013708 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.005340 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.004939 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.005261 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | 0.006160 |
| 2 2 3 2 | 2 1 1 1 | 13 34 | (+) 1325 | 0.003901 |
| 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.012692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003218
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -123.2127596968886252
Iter. 1: Coupled cluster CCSD energy : -123.2206644356495957
Iter. 2: Coupled cluster CCSD energy : -123.2252361492517991
Iter. 3: Coupled cluster CCSD energy : -123.2250980271343650
Iter. 4: Coupled cluster CCSD energy : -123.2250970931240772
Iter. 5: Coupled cluster CCSD energy : -123.2250958898902411
Iter. 6: Coupled cluster CCSD energy : -123.2250922906852253
Iter. 7: Coupled cluster CCSD energy : -123.2250924195292896
Iter. 8: Coupled cluster CCSD energy : -123.2250924520955664
Iter. 9: Coupled cluster CCSD energy : -123.2250924508912959
CCSD energy converged to within 0.10D-07 is -123.225092450891
Final 2-norm of the CC vector function: 6.69617254D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2127596969
Total CCSD energy: -123.2250924509
+--------------------------------------------+
! 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: 1937
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 0.3456153507 9.4046720980
2 0.5437577910 14.7964021687
3 0.6567946093 17.8722904609
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.879477100144641
@@ 1 2 -122.681334659867716
@@ 1 3 -122.568297841582250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1461 %
Double Excitation Contribution : 3.8539 %
||T1||/||T2|| : 4.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.979060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061427 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.129515 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061605 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052101 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4905 %
Double Excitation Contribution : 3.5095 %
||T1||/||T2|| : 5.2435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.977042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.094752 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.067929 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039809 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.058690 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.067933 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039812 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.058690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7790 %
Double Excitation Contribution : 83.2210 %
||T1||/||T2|| : 0.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.356126 |
| 2 2 | 1 1 | 34 | | -0.137673 |
| 3 3 | 1 1 | 39 | | 0.137682 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.502848 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.395191 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.502870 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.395183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.081924
Printed all double excitations greater than 0.182451
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3206628451 8.7256798802
2 0.4433902268 12.0652618171
3 0.7920730434 21.5534039056
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.904429605779711
@@ 1 2 -122.781702224065668
@@ 1 3 -122.433019407516170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2369 %
Double Excitation Contribution (+/-): 0.0931 % / 0.6700 %
||T1||/||T2|| : 11.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049129 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033662 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026053 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6085 %
Double Excitation Contribution (+/-): 0.0324 % / 0.3591 %
||T1||/||T2|| : 15.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021156 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015876 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.027635 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.027635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4763 %
Double Excitation Contribution (+/-): 0.4528 % / 1.0709 %
||T1||/||T2|| : 8.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.704381 |
| 2 2 | 1 1 | 34 | | -0.452861 |
| 3 3 | 1 1 | 39 | | -0.452837 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.039644 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.039645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024687
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3081811403 8.3860354146
2 0.6011663140 16.3585675434
3 0.7793907741 21.2083018034
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.916911310603723
@@ 2 2 -122.623926136927125
@@ 2 3 -122.445701676804148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2892 %
Double Excitation Contribution : 4.7108 %
||T1||/||T2|| : 4.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074313 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.143315 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.081341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6537 %
Double Excitation Contribution : 7.3463 %
||T1||/||T2|| : 3.5514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.957817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.191244 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.115865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0895 %
Double Excitation Contribution : 91.9105 %
||T1||/||T2|| : 0.2967
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 | 16 | | -0.209655 |
| 2 1 | 1 2 | 6 | | 0.160593 |
| 2 1 | 4 3 | 14 | | -0.058499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.824636 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.445957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.056884
Printed all double excitations greater than 0.191740
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2328185097 6.3353139187
2 0.5303630977 14.4319140225
3 0.7596769960 20.6718626126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.992273941187904
@@ 2 2 -122.694729353184982
@@ 2 3 -122.465415454929527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.0454 % / 0.4430 %
||T1||/||T2|| : 14.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964276 |
| 2 1 | 2 3 | 12 | | -0.250471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018290 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.039236 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022270 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4366 %
Double Excitation Contribution (+/-): 0.0623 % / 0.5011 %
||T1||/||T2|| : 13.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.242178 |
| 2 1 | 2 3 | 12 | | 0.966574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020678 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.015658 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019307 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033002 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.024973 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3832 %
Double Excitation Contribution (+/-): 0.2747 % / 69.3421 %
||T1||/||T2|| : 0.6606
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 | 16 | | 0.359378 |
| 2 1 | 1 2 | 6 | | 0.394055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.750532 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.323876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.110242
Printed all double excitations greater than 0.166873
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3081811403 8.3860354146
2 0.6011663140 16.3585675434
3 0.7793907741 21.2083018034
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.916911310603723
@@ 3 2 -122.623926136927153
@@ 3 3 -122.445701676804148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2892 %
Double Excitation Contribution : 4.7108 %
||T1||/||T2|| : 4.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074313 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.143315 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.081341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6537 %
Double Excitation Contribution : 7.3463 %
||T1||/||T2|| : 3.5514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.957817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.191244 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.115865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0895 %
Double Excitation Contribution : 91.9105 %
||T1||/||T2|| : 0.2967
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 | 18 | | -0.209655 |
| 3 1 | 1 2 | 6 | | 0.160593 |
| 3 1 | 4 3 | 14 | | -0.058499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.824636 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.445957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.056884
Printed all double excitations greater than 0.191740
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2328185097 6.3353139187
2 0.5303630977 14.4319140225
3 0.7596769960 20.6718626126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.992273941187918
@@ 3 2 -122.694729353185011
@@ 3 3 -122.465415454929541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.0454 % / 0.4430 %
||T1||/||T2|| : 14.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964276 |
| 3 1 | 2 3 | 12 | | -0.250471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018290 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.039236 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022270 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4366 %
Double Excitation Contribution (+/-): 0.0623 % / 0.5011 %
||T1||/||T2|| : 13.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.242178 |
| 3 1 | 2 3 | 12 | | 0.966574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020678 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.015658 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.019307 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033002 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.024973 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3832 %
Double Excitation Contribution (+/-): 0.2747 % / 69.3421 %
||T1||/||T2|| : 0.6606
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 | 18 | | 0.359378 |
| 3 1 | 1 2 | 6 | | 0.394055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.750532 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.323876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.110242
Printed all double excitations greater than 0.166873
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.6567950542 17.8723025678
2 0.8364851088 22.7619176826
3 0.8543391229 23.2477501181
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.568297396662430
@@ 4 2 -122.388607342048417
@@ 4 3 -122.370753328017628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1351 %
Double Excitation Contribution : 88.8649 %
||T1||/||T2|| : 0.3540
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 | 12 | | -0.112178 |
| 3 2 | 1 1 | 7 | | -0.112178 |
| 4 1 | 1 3 | 5 | | -0.290095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.819162 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.321869 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.321869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.066738
Printed all double excitations greater than 0.188536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7758 %
Double Excitation Contribution : 30.2242 %
||T1||/||T2|| : 1.5194
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 | 12 | | 0.578453 |
| 3 2 | 1 1 | 7 | | -0.578453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.367513 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.367513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.167064
Printed all double excitations greater than 0.109953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2682 %
Double Excitation Contribution : 5.7318 %
||T1||/||T2|| : 4.0554
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 | 12 | | 0.651720 |
| 3 2 | 1 1 | 7 | | 0.651720 |
| 4 1 | 1 3 | 5 | | -0.215301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047882
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.6485068688 17.6467695688
2 0.8106638800 22.0592863026
3 0.8450935529 22.9961653609
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.576585582125944
@@ 4 2 -122.414428570936948
@@ 4 3 -122.379998898007386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6782 %
Double Excitation Contribution (+/-): 0.2997 % / 89.0221 %
||T1||/||T2|| : 0.3458
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 | 12 | | 0.223866 |
| 3 2 | 1 1 | 7 | | -0.223866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.835456 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.301054 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.301054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.065355
Printed all double excitations greater than 0.189020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution (+/-): 0.2374 % / 1.1890 %
||T1||/||T2|| : 8.3129
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 | 12 | | 0.524416 |
| 3 2 | 1 1 | 7 | | 0.524416 |
| 4 1 | 1 3 | 5 | | -0.616828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.052654 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.052654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3407 %
Double Excitation Contribution (+/-): 0.1198 % / 6.5394 %
||T1||/||T2|| : 3.7439
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 | 12 | | 0.373020 |
| 3 2 | 1 1 | 7 | | 0.373020 |
| 4 1 | 1 3 | 5 | | 0.804842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.168932 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.168932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051611
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -123.2250924508912959
Iter. 1: Coupled cluster CC3 energy : -123.2287613514987328
Iter. 2: Coupled cluster CC3 energy : -123.2287899853044451
Iter. 3: Coupled cluster CC3 energy : -123.2289368685033679
Iter. 4: Coupled cluster CC3 energy : -123.2289474512661371
Iter. 5: Coupled cluster CC3 energy : -123.2289453649136988
Iter. 6: Coupled cluster CC3 energy : -123.2289451030121370
Iter. 7: Coupled cluster CC3 energy : -123.2289451156081697
Iter. 8: Coupled cluster CC3 energy : -123.2289451078260640
CC3 energy converged to within 0.10D-07 is -123.228945107826
Final 2-norm of the CC vector function: 5.73255154D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2250924509
Total CC3 energy: -123.2289451078
+--------------------------------------------+
! 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: 1937
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= 0.656795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3443403744 9.3699782267
2 0.5422671247 14.7558390755
3 0.6252652135 17.0143319582
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.884604733428759
@@ 1 2 -122.686677983092750
@@ 1 3 -122.603679894307575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6585 %
Double Excitation Contribution : 4.3415 %
||T1||/||T2|| : 4.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069640 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135649 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062614 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056627 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0651 %
Double Excitation Contribution : 3.9349 %
||T1||/||T2|| : 4.9410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.975127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.095406 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.077798 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039868 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.060936 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077798 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039868 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.060936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9832 %
Double Excitation Contribution : 87.0168 %
||T1||/||T2|| : 0.3863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.314324 |
| 2 2 | 1 1 | 34 | | -0.119513 |
| 3 3 | 1 1 | 39 | | 0.119513 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.522254 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.393933 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.522255 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.393933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.072064
Printed all double excitations greater than 0.186566
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= 0.625265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344370 9.370784
2 0.542288 14.756411
3 0.625580 17.022903
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= 0.625580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344370 9.370779
2 0.542288 14.756407
3 0.625578 17.022831
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.603367552604965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6632 %
Double Excitation Contribution : 4.3368 %
||T1||/||T2|| : 4.6966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069554 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135583 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062621 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056590 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0680 %
Double Excitation Contribution : 3.9320 %
||T1||/||T2|| : 4.9429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.975140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.095400 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.077749 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039843 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.060929 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077749 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039843 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.060929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0118 %
Double Excitation Contribution : 86.9882 %
||T1||/||T2|| : 0.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.314714 |
| 2 2 | 1 1 | 34 | | -0.119591 |
| 3 3 | 1 1 | 39 | | 0.119591 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.522021 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.394067 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.522021 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.394067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.072144
Printed all double excitations greater than 0.186535
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= 0.542288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344444 9.372790
2 0.542350 14.758089
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.686595304198264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6768 %
Double Excitation Contribution : 4.3232 %
||T1||/||T2|| : 4.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069294 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135407 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062602 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056481 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0833 %
Double Excitation Contribution : 3.9167 %
||T1||/||T2|| : 4.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.975215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.095412 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.077358 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.039860 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.060866 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077358 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.039860 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.060866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039581
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344606 9.377210
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344606 9.377208
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.884339050315788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7052 %
Double Excitation Contribution : 4.2948 %
||T1||/||T2|| : 4.7206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.068764 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.135026 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062580 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056253 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041448
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.792073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193907680 8.6910648998
2 0.4438822067 12.0786492704
3 0.7948039609 21.6277159523
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.909554339874717
@@ 1 2 -122.785062901130729
@@ 1 3 -122.434141146903784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1499 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7456 %
||T1||/||T2|| : 10.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051298 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034414 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028294 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5640 %
Double Excitation Contribution (+/-): 0.0366 % / 0.3994 %
||T1||/||T2|| : 15.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.022869 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016098 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.029066 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.029066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.013206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7723 %
Double Excitation Contribution (+/-): 0.6207 % / 1.6069 %
||T1||/||T2|| : 6.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.641941 |
| 2 2 | 1 1 | 34 | | -0.489970 |
| 3 3 | 1 1 | 39 | | -0.489965 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.057727 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.057725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029851
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= 0.794804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319389 8.691022
2 0.443882 12.078651
3 0.794811 21.627909
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.434134051781527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1499 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7456 %
||T1||/||T2|| : 10.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051298 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034414 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028294 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5640 %
Double Excitation Contribution (+/-): 0.0366 % / 0.3994 %
||T1||/||T2|| : 15.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.022869 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016098 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.029066 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.029066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.013206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7723 %
Double Excitation Contribution (+/-): 0.6207 % / 1.6069 %
||T1||/||T2|| : 6.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.641941 |
| 2 2 | 1 1 | 34 | | -0.489970 |
| 3 3 | 1 1 | 39 | | -0.489965 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.057727 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.057725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029851
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= 0.443882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319702 8.699522
2 0.443923 12.079771
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.785021692349957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.1035 % / 0.7382 %
||T1||/||T2|| : 10.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051055 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034354 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028093 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5679 %
Double Excitation Contribution (+/-): 0.0362 % / 0.3959 %
||T1||/||T2|| : 15.1800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.022701 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016082 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.028963 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.028963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013147
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319797 8.702119
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.909148113305179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1607 %
Double Excitation Contribution (+/-): 0.1032 % / 0.7361 %
||T1||/||T2|| : 10.8697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.050984 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034338 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028039 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018322
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.779391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070698835 8.3557965786
2 0.5989152912 16.2973140972
3 0.7360533199 20.0290296865
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.921875224350217
@@ 2 2 -122.630029816658478
@@ 2 3 -122.492891787937964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8521 %
Double Excitation Contribution : 5.1479 %
||T1||/||T2|| : 4.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083446 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148204 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194784
Printed all double excitations greater than 0.045378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5932 %
Double Excitation Contribution : 8.4068 %
||T1||/||T2|| : 3.3008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.952490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207929 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.121763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3541 %
Double Excitation Contribution : 96.6459 %
||T1||/||T2|| : 0.1863
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 | 16 | | -0.153508 |
| 2 1 | 1 2 | 6 | | 0.038858 |
| 2 1 | 1 3 | 11 | | -0.055146 |
| 2 1 | 3 3 | 13 | | -0.042676 |
| 2 1 | 4 3 | 14 | | -0.056285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.865155 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.429528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.036629
Printed all double excitations greater than 0.196617
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= 0.736053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307104 8.356733
2 0.598968 16.298755
3 0.736724 20.047291
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= 0.736724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307104 8.356720
2 0.598967 16.298734
3 0.736714 20.047014
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.492230860152716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8586 %
Double Excitation Contribution : 5.1414 %
||T1||/||T2|| : 4.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083289 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148138 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6044 %
Double Excitation Contribution : 8.3956 %
||T1||/||T2|| : 3.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.952546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207789 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.121735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3698 %
Double Excitation Contribution : 96.6302 %
||T1||/||T2|| : 0.1867
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 | 16 | | -0.153933 |
| 2 1 | 1 2 | 6 | | 0.039038 |
| 2 1 | 1 3 | 11 | | -0.055144 |
| 2 1 | 3 3 | 13 | | -0.042744 |
| 2 1 | 4 3 | 14 | | -0.056337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.864698 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.430124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.036714
Printed all double excitations greater than 0.196601
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= 0.598967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307206 8.359495
2 0.599124 16.302990
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= 0.599124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307206 8.359492
2 0.599124 16.302985
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 -122.629821396626525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8788 %
Double Excitation Contribution : 5.1212 %
||T1||/||T2|| : 4.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082838 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147914 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6578 %
Double Excitation Contribution : 8.3422 %
||T1||/||T2|| : 3.3147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.952818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.206968 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.121473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057766
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307399 8.364752
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307399 8.364749
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.921546243156413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9146 %
Double Excitation Contribution : 5.0854 %
||T1||/||T2|| : 4.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082007 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147545 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045101
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.759677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325308477 6.3274862361
2 0.5292650654 14.4020350444
3 0.7161602282 19.4877111253
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.996414260175968
@@ 2 2 -122.699680042393396
@@ 2 3 -122.512784879632449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4671 %
Double Excitation Contribution (+/-): 0.0495 % / 0.4834 %
||T1||/||T2|| : 13.6617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964110 |
| 2 1 | 2 3 | 12 | | -0.250277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020582 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040361 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022699 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3641 %
Double Excitation Contribution (+/-): 0.0725 % / 0.5634 %
||T1||/||T2|| : 12.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.243467 |
| 2 1 | 2 3 | 12 | | 0.965916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021742 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021246 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036053 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025470 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6275 %
Double Excitation Contribution (+/-): 0.2803 % / 89.0922 %
||T1||/||T2|| : 0.3448
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 | 16 | | 0.282624 |
| 2 1 | 1 2 | 6 | | 0.132136 |
| 2 1 | 2 3 | 12 | | 0.066150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.866280 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.339227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.065200
Printed all double excitations greater than 0.189074
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= 0.716160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232554 6.328119
2 0.529289 14.402684
3 0.716847 19.506401
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= 0.716847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232554 6.328112
2 0.529289 14.402675
3 0.716837 19.506136
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.512107791253598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4676 %
Double Excitation Contribution (+/-): 0.0495 % / 0.4830 %
||T1||/||T2|| : 13.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964111 |
| 2 1 | 2 3 | 12 | | -0.250280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020550 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040353 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022689 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3644 %
Double Excitation Contribution (+/-): 0.0725 % / 0.5631 %
||T1||/||T2|| : 12.5037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.243428 |
| 2 1 | 2 3 | 12 | | 0.965927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021739 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021240 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036023 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025469 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7224 %
Double Excitation Contribution (+/-): 0.2798 % / 88.9978 %
||T1||/||T2|| : 0.3466
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 | 16 | | 0.283673 |
| 2 1 | 1 2 | 6 | | 0.133375 |
| 2 1 | 2 3 | 12 | | 0.066028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.865553 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.339633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.065490
Printed all double excitations greater than 0.188974
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= 0.529289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232649 6.330707
2 0.529427 14.406439
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= 0.529427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232649 6.330706
2 0.529427 14.406437
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.699518278482699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.0492 % / 0.4810 %
||T1||/||T2|| : 13.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964120 |
| 2 1 | 2 3 | 12 | | -0.250285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020447 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040291 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022686 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3686 %
Double Excitation Contribution (+/-): 0.0718 % / 0.5596 %
||T1||/||T2|| : 12.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.243325 |
| 2 1 | 2 3 | 12 | | 0.965973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021672 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021121 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035909 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025434 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015892
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232784 6.334368
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232784 6.334367
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.996161406939933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4730 %
Double Excitation Contribution (+/-): 0.0490 % / 0.4781 %
||T1||/||T2|| : 13.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964145 |
| 2 1 | 2 3 | 12 | | -0.250250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020287 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040194 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022675 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.779391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070698835 8.3557965786
2 0.5989152912 16.2973140972
3 0.7360533199 20.0290296865
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.921875224350217
@@ 3 2 -122.630029816658478
@@ 3 3 -122.492891787937964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8521 %
Double Excitation Contribution : 5.1479 %
||T1||/||T2|| : 4.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083446 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148204 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194784
Printed all double excitations greater than 0.045378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5932 %
Double Excitation Contribution : 8.4068 %
||T1||/||T2|| : 3.3008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.952490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207929 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.121763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3541 %
Double Excitation Contribution : 96.6459 %
||T1||/||T2|| : 0.1863
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 | 18 | | -0.153508 |
| 3 1 | 1 2 | 6 | | 0.038858 |
| 3 1 | 1 3 | 11 | | -0.055146 |
| 3 1 | 3 3 | 13 | | -0.042676 |
| 3 1 | 4 3 | 14 | | -0.056285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.865155 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.429528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.036629
Printed all double excitations greater than 0.196617
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= 0.736053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307104 8.356733
2 0.598968 16.298755
3 0.736724 20.047291
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= 0.736724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307104 8.356720
2 0.598967 16.298734
3 0.736714 20.047014
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.492230860152716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8586 %
Double Excitation Contribution : 5.1414 %
||T1||/||T2|| : 4.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083289 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148138 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6044 %
Double Excitation Contribution : 8.3956 %
||T1||/||T2|| : 3.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.952546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.207789 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.121735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3698 %
Double Excitation Contribution : 96.6302 %
||T1||/||T2|| : 0.1867
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 | 18 | | -0.153933 |
| 3 1 | 1 2 | 6 | | 0.039038 |
| 3 1 | 1 3 | 11 | | -0.055144 |
| 3 1 | 3 3 | 13 | | -0.042744 |
| 3 1 | 4 3 | 14 | | -0.056337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.864698 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.430124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.036714
Printed all double excitations greater than 0.196601
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= 0.598967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307206 8.359495
2 0.599124 16.302990
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= 0.599124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307206 8.359492
2 0.599124 16.302985
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 -122.629821396626511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8788 %
Double Excitation Contribution : 5.1212 %
||T1||/||T2|| : 4.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082838 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147914 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6578 %
Double Excitation Contribution : 8.3422 %
||T1||/||T2|| : 3.3147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.952818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.206968 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.121473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057766
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307399 8.364752
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307399 8.364749
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.921546243156413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9146 %
Double Excitation Contribution : 5.0854 %
||T1||/||T2|| : 4.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082007 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.147545 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.082282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045101
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.759677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325308477 6.3274862361
2 0.5292650654 14.4020350444
3 0.7161602282 19.4877111253
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.996414260175968
@@ 3 2 -122.699680042393396
@@ 3 3 -122.512784879632449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4671 %
Double Excitation Contribution (+/-): 0.0495 % / 0.4834 %
||T1||/||T2|| : 13.6617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964110 |
| 3 1 | 2 3 | 12 | | -0.250277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020582 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040361 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022699 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3641 %
Double Excitation Contribution (+/-): 0.0725 % / 0.5634 %
||T1||/||T2|| : 12.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.243467 |
| 3 1 | 2 3 | 12 | | 0.965916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021742 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021246 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036053 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025470 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6275 %
Double Excitation Contribution (+/-): 0.2803 % / 89.0922 %
||T1||/||T2|| : 0.3448
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 | 18 | | 0.282624 |
| 3 1 | 1 2 | 6 | | 0.132136 |
| 3 1 | 2 3 | 12 | | 0.066150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.866280 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.339227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.065200
Printed all double excitations greater than 0.189074
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= 0.716160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232554 6.328119
2 0.529289 14.402684
3 0.716847 19.506401
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= 0.716847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232554 6.328112
2 0.529289 14.402675
3 0.716837 19.506136
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.512107791253598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4676 %
Double Excitation Contribution (+/-): 0.0495 % / 0.4830 %
||T1||/||T2|| : 13.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964111 |
| 3 1 | 2 3 | 12 | | -0.250280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020550 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040353 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022689 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3644 %
Double Excitation Contribution (+/-): 0.0725 % / 0.5631 %
||T1||/||T2|| : 12.5037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.243428 |
| 3 1 | 2 3 | 12 | | 0.965927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021739 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021240 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036023 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025469 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7224 %
Double Excitation Contribution (+/-): 0.2798 % / 88.9978 %
||T1||/||T2|| : 0.3466
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 | 18 | | 0.283673 |
| 3 1 | 1 2 | 6 | | 0.133375 |
| 3 1 | 2 3 | 12 | | 0.066028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.865553 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.339633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.065490
Printed all double excitations greater than 0.188974
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= 0.529289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232649 6.330707
2 0.529427 14.406439
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= 0.529427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232649 6.330706
2 0.529427 14.406437
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.699518278482699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.0492 % / 0.4810 %
||T1||/||T2|| : 13.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964120 |
| 3 1 | 2 3 | 12 | | -0.250285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020447 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040291 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022686 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3686 %
Double Excitation Contribution (+/-): 0.0718 % / 0.5596 %
||T1||/||T2|| : 12.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.243325 |
| 3 1 | 2 3 | 12 | | 0.965973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021672 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021121 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035909 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025434 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015892
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232784 6.334368
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232784 6.334367
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.996161406939933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4730 %
Double Excitation Contribution (+/-): 0.0490 % / 0.4781 %
||T1||/||T2|| : 13.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964145 |
| 3 1 | 2 3 | 12 | | -0.250250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020287 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.040194 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022675 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014519
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.854339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6231404291 16.9565136341
2 0.8273088618 22.5122192986
3 0.8551120414 23.2687823003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.605804678686880
@@ 4 2 -122.401636246032183
@@ 4 3 -122.373833066455816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2459 %
Double Excitation Contribution : 91.7541 %
||T1||/||T2|| : 0.2998
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 | 12 | | -0.095397 |
| 3 2 | 1 1 | 7 | | -0.095397 |
| 4 1 | 1 3 | 5 | | -0.250363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.841341 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.315684 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.315684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057431
Printed all double excitations greater than 0.191577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4275 %
Double Excitation Contribution : 59.5725 %
||T1||/||T2|| : 0.8238
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 | 12 | | 0.443296 |
| 3 2 | 1 1 | 7 | | -0.443296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.533236 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.533236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.127165
Printed all double excitations greater than 0.154366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8953 %
Double Excitation Contribution : 7.1047 %
||T1||/||T2|| : 3.6160
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 | 12 | | 0.653364 |
| 3 2 | 1 1 | 7 | | 0.653364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.141396 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.054086 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192764
Printed all double excitations greater than 0.053309
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= 0.855112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623132 16.956271
2 0.827306 22.512140
3 0.855112 23.268793
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.373832677783298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2458 %
Double Excitation Contribution : 91.7542 %
||T1||/||T2|| : 0.2998
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 | 12 | | -0.095395 |
| 3 2 | 1 1 | 7 | | -0.095395 |
| 4 1 | 1 3 | 5 | | -0.250363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.841341 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.315684 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.315684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057431
Printed all double excitations greater than 0.191577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4275 %
Double Excitation Contribution : 59.5725 %
||T1||/||T2|| : 0.8238
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 | 12 | | 0.443296 |
| 3 2 | 1 1 | 7 | | -0.443296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.533236 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.533236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.127165
Printed all double excitations greater than 0.154366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8954 %
Double Excitation Contribution : 7.1046 %
||T1||/||T2|| : 3.6160
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 | 12 | | 0.653364 |
| 3 2 | 1 1 | 7 | | 0.653364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.141392 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.054086 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053309
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= 0.827306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623450 16.964945
2 0.827421 22.515278
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= 0.827421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623449 16.964909
2 0.827421 22.515267
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.401524253859989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2626 %
Double Excitation Contribution : 91.7374 %
||T1||/||T2|| : 0.3001
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 | 12 | | -0.095469 |
| 3 2 | 1 1 | 7 | | -0.095469 |
| 4 1 | 1 3 | 5 | | -0.250640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.841147 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.315816 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.315816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057489
Printed all double excitations greater than 0.191559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.6518 %
Double Excitation Contribution : 59.3482 %
||T1||/||T2|| : 0.8276
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 | 12 | | 0.444504 |
| 3 2 | 1 1 | 7 | | -0.444504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.532160 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.532160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.127517
Printed all double excitations greater than 0.154076
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625597 17.023373
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625577 17.022804
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.603368539654682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4140 %
Double Excitation Contribution : 91.5860 %
||T1||/||T2|| : 0.3031
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 | 12 | | -0.096147 |
| 3 2 | 1 1 | 7 | | -0.096147 |
| 4 1 | 1 3 | 5 | | -0.253095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839470 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.316869 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.316869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.058014
Printed all double excitations greater than 0.191401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.845094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6119635740 16.6523759340
2 0.8105714109 22.0567700911
3 0.8381255330 22.8065558959
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.616981533849810
@@ 4 2 -122.418373696944869
@@ 4 3 -122.390819574779016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5956 %
Double Excitation Contribution (+/-): 0.3571 % / 92.0473 %
||T1||/||T2|| : 0.2867
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 | 12 | | 0.188677 |
| 3 2 | 1 1 | 7 | | -0.188677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.856314 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.296771 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.296771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.055120
Printed all double excitations greater than 0.192254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5873 %
Double Excitation Contribution (+/-): 0.3154 % / 2.0973 %
||T1||/||T2|| : 6.3598
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 | 12 | | 0.520580 |
| 3 2 | 1 1 | 7 | | 0.520580 |
| 4 1 | 1 3 | 5 | | -0.617285 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.081187 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.081187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9286 %
Double Excitation Contribution (+/-): 0.1295 % / 16.9419 %
||T1||/||T2|| : 2.2040
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 | 12 | | 0.284500 |
| 3 2 | 1 1 | 7 | | 0.284500 |
| 4 1 | 1 3 | 5 | | 0.816156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.283007 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.283007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.182130
Printed all double excitations greater than 0.082635
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= 0.838126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612048 16.654674
2 0.810564 22.056580
3 0.838131 22.806716
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.390813697191433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5977 %
Double Excitation Contribution (+/-): 0.3570 % / 92.0453 %
||T1||/||T2|| : 0.2867
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 | 12 | | 0.188704 |
| 3 2 | 1 1 | 7 | | -0.188704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.856279 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.296805 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.296805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.055128
Printed all double excitations greater than 0.192252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5853 %
Double Excitation Contribution (+/-): 0.3155 % / 2.0992 %
||T1||/||T2|| : 6.3571
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 | 12 | | 0.520649 |
| 3 2 | 1 1 | 7 | | 0.520649 |
| 4 1 | 1 3 | 5 | | -0.617147 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.081243 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.081243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.031079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9304 %
Double Excitation Contribution (+/-): 0.1294 % / 16.9401 %
||T1||/||T2|| : 2.2042
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 | 12 | | 0.284431 |
| 3 2 | 1 1 | 7 | | 0.284431 |
| 4 1 | 1 3 | 5 | | 0.816216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.282992 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.182132
Printed all double excitations greater than 0.082631
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= 0.810564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612381 16.663745
2 0.810585 22.057144
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.418359973212205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6118 %
Double Excitation Contribution (+/-): 0.3563 % / 92.0319 %
||T1||/||T2|| : 0.2870
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 | 12 | | 0.188878 |
| 3 2 | 1 1 | 7 | | -0.188878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.856080 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.296982 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.296982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.055179
Printed all double excitations greater than 0.192238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5886 %
Double Excitation Contribution (+/-): 0.3147 % / 2.0967 %
||T1||/||T2|| : 6.3616
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 | 12 | | 0.520698 |
| 3 2 | 1 1 | 7 | | 0.520698 |
| 4 1 | 1 3 | 5 | | -0.617099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.081212 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.081212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031057
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614626 16.724826
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614604 16.724225
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.614341135944883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7300 %
Double Excitation Contribution (+/-): 0.3525 % / 91.9175 %
||T1||/||T2|| : 0.2894
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 | 12 | | 0.190329 |
| 3 2 | 1 1 | 7 | | -0.190329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.854693 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.298038 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.298038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.055606
Printed all double excitations greater than 0.192115
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.9854869740
Total MP2 energy: -123.2114836514
Total CC2 energy: -123.2127596969
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3469651 | 9.44140 | 76150.032 | 97.87 |
| ^1A1 | 2 | 0.5489885 | 14.93874 | 120489.041 | 98.61 |
| ^1A1 | 3 | 0.8212861 | 22.34833 | 180251.466 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3196133 | 8.69712 | 70147.012 | 99.57 |
| ^3A1 | 2 | 0.4391613 | 11.95019 | 96384.763 | 99.84 |
| ^3A1 | 3 | 0.7896437 | 21.48730 | 173306.750 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3116523 | 8.48049 | 68399.765 | 97.66 |
| ^1B1 | 2 | 0.6092731 | 16.57916 | 133719.980 | 97.96 |
| ^1B1 | 3 | 0.7852337 | 21.36730 | 172338.873 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2293958 | 6.24218 | 50346.559 | 99.74 |
| ^3B1 | 2 | 0.5280592 | 14.36922 | 115895.599 | 99.77 |
| ^3B1 | 3 | 0.7729887 | 21.03409 | 169651.401 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3116523 | 8.48049 | 68399.765 | 97.66 |
| ^1B2 | 2 | 0.6092731 | 16.57916 | 133719.980 | 97.96 |
| ^1B2 | 3 | 0.7852337 | 21.36730 | 172338.873 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2293958 | 6.24218 | 50346.559 | 99.74 |
| ^3B2 | 2 | 0.5280592 | 14.36922 | 115895.599 | 99.77 |
| ^3B2 | 3 | 0.7729887 | 21.03409 | 169651.401 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8455921 | 23.00973 | 185586.009 | 94.57 |
| ^1A2 | 2 | 0.8470266 | 23.04877 | 185900.842 | 96.64 |
| ^1A2 | 3 | 0.8768493 | 23.86028 | 192446.175 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8099690 | 22.04038 | 177767.651 | 99.38 |
| ^3A2 | 2 | 0.8448894 | 22.99061 | 185431.795 | 98.56 |
| ^3A2 | 3 | 0.8536001 | 23.22764 | 187343.561 | 99.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.8657946169
2 ^1A1 -122.6637712245
3 ^1A1 -122.3914735813
1 ^3A1 -122.8931463920
2 ^3A1 -122.7735983995
3 ^3A1 -122.4231160330
1 ^1B1 -122.9011074316
2 ^1B1 -122.6034866328
3 ^1B1 -122.4275260089
1 ^3B1 -122.9833638912
2 ^3B1 -122.6847004877
3 ^3B1 -122.4397710311
1 ^1B2 -122.9011074316
2 ^1B2 -122.6034866328
3 ^1B2 -122.4275260089
1 ^3B2 -122.9833638912
2 ^3B2 -122.6847004877
3 ^3B2 -122.4397710311
1 ^1A2 -122.3671676123
2 ^1A2 -122.3657331271
3 ^1A2 -122.3359103965
1 ^3A2 -122.4027906760
2 ^3A2 -122.3678702625
3 ^3A2 -122.3591596174
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2127596969
Total CCSD energy: -123.2250924509
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3456154 | 9.40467 | 75853.801 | 96.15 |
| ^1A1 | 2 | 0.5437578 | 14.79640 | 119341.040 | 96.49 |
| ^1A1 | 3 | 0.6567946 | 17.87229 | 144149.753 | 16.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3206628 | 8.72568 | 70377.359 | 99.24 |
| ^3A1 | 2 | 0.4433902 | 12.06526 | 97312.906 | 99.61 |
| ^3A1 | 3 | 0.7920730 | 21.55340 | 173839.938 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3081811 | 8.38604 | 67637.942 | 95.29 |
| ^1B1 | 2 | 0.6011663 | 16.35857 | 131940.754 | 92.65 |
| ^1B1 | 3 | 0.7793908 | 21.20830 | 171056.501 | 8.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2328185 | 6.33531 | 51097.756 | 99.51 |
| ^3B1 | 2 | 0.5303631 | 14.43191 | 116401.244 | 99.44 |
| ^3B1 | 3 | 0.7596770 | 20.67186 | 166729.827 | 30.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3081811 | 8.38604 | 67637.942 | 95.29 |
| ^1B2 | 2 | 0.6011663 | 16.35857 | 131940.754 | 92.65 |
| ^1B2 | 3 | 0.7793908 | 21.20830 | 171056.501 | 8.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2328185 | 6.33531 | 51097.756 | 99.51 |
| ^3B2 | 2 | 0.5303631 | 14.43191 | 116401.244 | 99.44 |
| ^3B2 | 3 | 0.7596770 | 20.67186 | 166729.827 | 30.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6567951 | 17.87230 | 144149.851 | 11.14 |
| ^1A2 | 2 | 0.8364851 | 22.76192 | 183587.259 | 69.78 |
| ^1A2 | 3 | 0.8543391 | 23.24775 | 187505.762 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6485069 | 17.64677 | 142330.805 | 10.68 |
| ^3A2 | 2 | 0.8106639 | 22.05929 | 177920.155 | 98.57 |
| ^3A2 | 3 | 0.8450936 | 22.99617 | 185476.594 | 93.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.8794771001
2 ^1A1 -122.6813346599
3 ^1A1 -122.5682978416
1 ^3A1 -122.9044296058
2 ^3A1 -122.7817022241
3 ^3A1 -122.4330194075
1 ^1B1 -122.9169113106
2 ^1B1 -122.6239261369
3 ^1B1 -122.4457016768
1 ^3B1 -122.9922739412
2 ^3B1 -122.6947293532
3 ^3B1 -122.4654154549
1 ^1B2 -122.9169113106
2 ^1B2 -122.6239261369
3 ^1B2 -122.4457016768
1 ^3B2 -122.9922739412
2 ^3B2 -122.6947293532
3 ^3B2 -122.4654154549
1 ^1A2 -122.5682973967
2 ^1A2 -122.3886073420
3 ^1A2 -122.3707533280
1 ^3A2 -122.5765855821
2 ^3A2 -122.4144285709
3 ^3A2 -122.3799988980
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2250924509
Total CC3 energy: -123.2289451078
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3446061 | 9.37721 | 75632.287 | 95.71 |
| ^1A1 | 2 | 0.5423498 | 14.75809 | 119032.022 | 96.08 |
| ^1A1 | 3 | 0.6255776 | 17.02283 | 137298.402 | 13.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3197970 | 8.70212 | 70187.327 | 99.16 |
| ^3A1 | 2 | 0.4439234 | 12.07977 | 97429.927 | 99.57 |
| ^3A1 | 3 | 0.7948111 | 21.62791 | 174440.862 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3073989 | 8.36475 | 67466.252 | 94.91 |
| ^1B1 | 2 | 0.5991237 | 16.30299 | 131492.454 | 91.66 |
| ^1B1 | 3 | 0.7367142 | 20.04701 | 161690.086 | 3.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2327837 | 6.33437 | 51090.116 | 99.47 |
| ^3B1 | 2 | 0.5294268 | 14.40644 | 116195.757 | 99.37 |
| ^3B1 | 3 | 0.7168373 | 19.50614 | 157327.604 | 10.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3073989 | 8.36475 | 67466.252 | 94.91 |
| ^1B2 | 2 | 0.5991237 | 16.30299 | 131492.454 | 91.66 |
| ^1B2 | 3 | 0.7367142 | 20.04701 | 161690.086 | 3.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2327837 | 6.33437 | 51090.116 | 99.47 |
| ^3B2 | 2 | 0.5294268 | 14.40644 | 116195.757 | 99.37 |
| ^3B2 | 3 | 0.7168373 | 19.50614 | 157327.604 | 10.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6255766 | 17.02280 | 137298.185 | 8.41 |
| ^1A2 | 2 | 0.8274209 | 22.51527 | 181597.885 | 40.65 |
| ^1A2 | 3 | 0.8551124 | 23.26879 | 187675.484 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6146040 | 16.72422 | 134889.979 | 7.73 |
| ^3A2 | 2 | 0.8105851 | 22.05714 | 177902.872 | 97.59 |
| ^3A2 | 3 | 0.8381314 | 22.80672 | 183948.581 | 82.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.8843390503
2 ^1A1 -122.6865953042
3 ^1A1 -122.6033675526
1 ^3A1 -122.9091481133
2 ^3A1 -122.7850216923
3 ^3A1 -122.4341340518
1 ^1B1 -122.9215462432
2 ^1B1 -122.6298213966
3 ^1B1 -122.4922308602
1 ^3B1 -122.9961614069
2 ^3B1 -122.6995182785
3 ^3B1 -122.5121077913
1 ^1B2 -122.9215462432
2 ^1B2 -122.6298213966
3 ^1B2 -122.4922308602
1 ^3B2 -122.9961614069
2 ^3B2 -122.6995182785
3 ^3B2 -122.5121077913
1 ^1A2 -122.6033685397
2 ^1A2 -122.4015242539
3 ^1A2 -122.3738326778
1 ^3A2 -122.6143411359
2 ^3A2 -122.4183599732
3 ^3A2 -122.3908136972
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 774.383 113.452
Date and time (Linux) : Wed Oct 9 15:38:31 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 55 seconds
Total wall time used in DALTON: 1 minute 54 seconds
Date and time (Linux) : Wed Oct 9 15:38:31 2019
Host name : nazare022.cluster
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