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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:38:58 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.42864927 Isotope 1
6 : 0.00000000 0.00000000 -0.57135073 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.919934 0.000000 1.000000 0.000000
IC 1.919934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 263227.28 MHz ( 8.780317 cm-1)
@ Nuclear repulsion energy : 48.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00108984 0.00277010 0.00924005
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: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
-0.034579
Huckel EWMO eigenvalues for symmetry : 2
-0.882841 -0.140259
Huckel EWMO eigenvalues for symmetry : 3
-0.882841 -0.140259
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:38:58 2019
Host name : nazare079.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 -106.643879415 5.77D+00 -1.07D+02 5 1 1 0
Virial theorem: -V/T = 1.895836
@ MULPOP C -0.53; O 0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.914335931 1.84D+00 -1.27D+00 5 1 1 0
Virial theorem: -V/T = 1.846240
@ MULPOP C -0.13; O 0.13;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.016367838 2.96D-01 -1.02D-01 5 1 1 0
Virial theorem: -V/T = 1.868874
@ MULPOP C -0.56; O 0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.023574635 7.52D-02 -7.21D-03 5 1 1 0
Virial theorem: -V/T = 1.869111
@ MULPOP C -0.58; O 0.58;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -108.024071740 1.83D-02 -4.97D-04 5 1 1 0
Virial theorem: -V/T = 1.869096
@ MULPOP C -0.60; O 0.60;
-----------------------------------------------------------------------------
@ 6 -108.024096996 2.01D-03 -2.53D-05 5 1 1 0
Virial theorem: -V/T = 1.869020
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 7 -108.024097390 3.80D-04 -3.94D-07 5 1 1 0
Virial theorem: -V/T = 1.869027
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 8 -108.024097402 3.14D-05 -1.22D-08 5 1 1 0
Virial theorem: -V/T = 1.869024
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 9 -108.024097402 5.41D-06 -1.18D-10 5 1 1 0
Virial theorem: -V/T = 1.869024
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 10 -108.024097402 6.00D-07 -3.24D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -108.024097402123 6.00D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.93441935 -11.71403594 -1.55280636 -0.66808028 -0.44670180
0.38398354 0.60035556 1.11929783 1.33482370 1.73365727
2.37398028 2.76231759 3.28400425 4.64591993 5.86665467
11.32278509
2 B1 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255
4.25398221
3 B2 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255
4.25398221
4 A2 1.33482370 3.28400425
E(LUMO) : 0.33614297 au (symmetry 2)
- E(HOMO) : -0.44670180 au (symmetry 1)
------------------------------------------
gap : 0.78284478 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -108.024097402123
@ Nuclear repulsion: 48.000000000000
@ Electronic energy: -156.024097402123
@ Final gradient norm: 0.000000600349
Date and time (Linux) : Wed Oct 9 14:38:58 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0027 -0.9893 0.0905 -0.0924 0.0117 -0.1068 0.0240
2 C :s 0.0274 -0.0118 -0.7840 0.5490 0.5350 -0.2719 -0.2614
3 C :s -0.0122 0.0038 0.3257 -0.3256 0.2729 -2.3562 1.6080
4 C :pz -0.0049 -0.0682 -0.5752 0.8145 -0.7338 -0.2298 0.8180
5 C :pz 0.0008 0.0255 0.2295 -0.3013 0.0835 -1.5013 -1.4140
6 C :dxx -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845
7 C :dyy -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845
8 C :dzz -0.0073 -0.0242 -0.0803 0.1294 -0.0776 -0.0039 -0.1675
9 O :s -1.0030 0.0649 0.0916 -0.0949 0.0377 -0.0498 -0.0030
10 O :s -0.0257 -0.0049 -0.8279 -0.2415 -0.2545 0.1892 0.1310
11 O :s 0.0197 0.0458 0.6246 -0.7679 0.1967 2.7003 -0.7000
12 O :pz 0.0271 0.0623 0.2721 -1.1437 0.1266 0.1840 -0.1438
13 O :pz -0.0162 -0.0394 -0.2694 0.3676 -0.1801 -0.0776 1.0589
14 O :dxx 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151
15 O :dyy 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151
16 O :dzz -0.0017 -0.0060 -0.0072 0.0093 -0.0173 -0.0375 -0.0254
Orbital 8 9 10 11 12 13 14
1 C :s 0.8014 -0.0000 -0.2629 1.0161 0.3534 0.0000 1.3067
2 C :s 3.4063 -0.0000 -1.1778 4.2838 0.2898 0.0000 2.4509
3 C :s -2.1972 0.0000 -1.3957 -0.6182 -0.2618 -0.0000 -0.7092
4 C :pz -0.4852 -0.0000 -0.5852 -0.1982 0.7994 0.0000 -1.4283
5 C :pz -0.0341 0.0000 -1.1128 0.2742 0.1909 -0.0000 0.7133
6 C :dxx 0.2793 -0.4774 0.2671 0.0895 1.1500 -0.3490 0.6153
7 C :dyy 0.2793 0.4774 0.2671 0.0895 1.1500 0.3490 0.6153
8 C :dzz 0.2800 -0.0000 -0.6469 -0.8200 0.9356 -0.0000 -0.1422
9 O :s 0.1250 0.0000 -0.1070 0.7480 0.4854 -0.0000 1.1318
10 O :s 0.3607 0.0000 -0.9654 2.5011 1.7000 -0.0000 3.5893
11 O :s -2.0921 -0.0000 4.6296 -5.4999 -5.6465 0.0000 -6.2154
12 O :pz -1.1345 -0.0000 -0.0846 0.9309 -0.4843 0.0000 0.0628
13 O :pz 2.8182 0.0000 0.5113 0.8804 1.6073 -0.0000 2.1793
14 O :dxx -0.0753 -0.0401 -0.0747 0.0660 -0.2239 0.5900 0.3490
15 O :dyy -0.0753 0.0401 -0.0747 0.0660 -0.2239 -0.5900 0.3490
16 O :dzz 0.0876 0.0000 -0.1524 0.2390 0.4387 -0.0000 -0.5700
Orbital 15
1 C :s 0.8798
2 C :s 2.8026
3 C :s 0.2073
4 C :pz 1.4722
5 C :pz 0.0854
6 C :dxx 0.1168
7 C :dyy 0.1168
8 C :dzz 0.4415
9 O :s -0.6327
10 O :s -4.1914
11 O :s -3.1690
12 O :pz 0.1565
13 O :pz 0.6072
14 O :dxx 0.8632
15 O :dyy 0.8632
16 O :dzz 0.9480
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878
2 C :px -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605
3 C :dxz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825
4 O :px 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070
5 O :px -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239
6 O :dxz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878
2 C :py -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605
3 C :dyz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825
4 O :py 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070
5 O :py -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239
6 O :dyz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9548 -0.6980
2 O :dxy 0.0803 1.1800
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:38:58 2019
Host name : nazare079.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 -20.9344
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.7140
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 : -108.2231990821608321
Iter. 1: Coupled cluster CC2 energy : -108.2231653216374667
Iter. 2: Coupled cluster CC2 energy : -108.2239908725498196
Iter. 3: Coupled cluster CC2 energy : -108.2240730159151383
Iter. 4: Coupled cluster CC2 energy : -108.2240589492082421
Iter. 5: Coupled cluster CC2 energy : -108.2240594614034990
Iter. 6: Coupled cluster CC2 energy : -108.2240596540374895
Iter. 7: Coupled cluster CC2 energy : -108.2240596382582396
Iter. 8: Coupled cluster CC2 energy : -108.2240596319518176
CC2 energy converged to within 0.10D-07 is -108.224059631952
Final 2-norm of the CC vector function: 7.18734781D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0240974021
Total MP2 energy: -108.2231990822
Total CC2 energy: -108.2240596320
+--------------------------------------------+
! 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. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5303985090 14.4328776136
2 0.6413755622 17.4527168456
3 0.7428929197 20.2151446656
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.693661122920730
@@ 1 2 -107.582684069762934
@@ 1 3 -107.481166712223128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6530 %
Double Excitation Contribution : 2.3470 %
||T1||/||T2|| : 6.4504
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 | | 0.985609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.036575 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078234 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.049751 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.045474 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.045474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0530 %
Double Excitation Contribution : 2.9470 %
||T1||/||T2|| : 5.7387
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 | | 0.961168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 12 1 | 67 | -0.034800 |
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.062025 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.051305 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.051686 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043170 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.040386 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043170 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.040386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5942 %
Double Excitation Contribution : 1.4058 %
||T1||/||T2|| : 8.3746
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 | | 0.969526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.024521 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.063946 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.031446 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.031446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023713
--------------------------
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. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5132410223 13.9659986500
2 0.5915798659 16.0977070212
3 0.6002527095 16.3337071022
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.710818609657693
@@ 1 2 -107.632479766077452
@@ 1 3 -107.623806922418382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3865 %
Double Excitation Contribution (+/-): 0.1419 % / 0.4717 %
||T1||/||T2|| : 12.7274
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 | | 0.987646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032794 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.025762 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.016664 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022117 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.016664 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7784 %
Double Excitation Contribution (+/-): 0.0581 % / 0.1635 %
||T1||/||T2|| : 21.2195
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 | | 0.960348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.012672 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.012642 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.010030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199778
Printed all double excitations greater than 0.009415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1270 %
Double Excitation Contribution (+/-): 0.2819 % / 0.5912 %
||T1||/||T2|| : 10.6557
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 | | 0.963367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.026745 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.020032 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.026661 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.020851 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.019222 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.020851 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.019222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018687
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4764831051 12.9657648434
2 0.6033184156 16.4171292087
3 0.8567802784 23.3141773382
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.747576526817696
@@ 2 2 -107.620741216320653
@@ 2 3 -107.367279353583669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5558 %
Double Excitation Contribution : 2.4442 %
||T1||/||T2|| : 6.3177
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 | | 0.981089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.048167 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.099070 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053379 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.033333 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.032873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7531 %
Double Excitation Contribution : 3.2469 %
||T1||/||T2|| : 5.4588
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 | | 0.970535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062362 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.046910 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.059429 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.049518 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047350 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057581 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.048700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5960 %
Double Excitation Contribution : 1.4040 %
||T1||/||T2|| : 8.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | -0.249816 |
| 2 1 | 2 3 | 12 | | 0.950501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035915 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.027371 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.029228 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.029041 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023698
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4201193426 11.4320288445
2 0.5951988807 16.1961854238
3 0.7918484013 21.5472910841
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.803940289389871
@@ 2 2 -107.628860751263460
@@ 2 3 -107.432211230642096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6113 %
Double Excitation Contribution (+/-): 0.0745 % / 0.3142 %
||T1||/||T2|| : 16.0074
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 | | 0.986395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029565 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017244 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015686 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.015714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8692 %
Double Excitation Contribution (+/-): 0.3405 % / 0.7903 %
||T1||/||T2|| : 9.3505
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 | | 0.980132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030498 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.024815 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.029878 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.021419 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024759 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.021706 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023680 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.023458 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.024106 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6422 %
Double Excitation Contribution (+/-): 0.0887 % / 0.2691 %
||T1||/||T2|| : 16.6870
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 | | 0.957342 |
| 2 1 | 3 3 | 13 | | 0.237347 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.015577 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.013804 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.018196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011964
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4764831051 12.9657648434
2 0.6033184156 16.4171292087
3 0.8567802784 23.3141773382
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.747576526817696
@@ 3 2 -107.620741216320653
@@ 3 3 -107.367279353583683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5558 %
Double Excitation Contribution : 2.4442 %
||T1||/||T2|| : 6.3177
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 | | 0.981089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.048167 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.099070 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053379 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.032873 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.033333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7531 %
Double Excitation Contribution : 3.2469 %
||T1||/||T2|| : 5.4588
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 | | 0.970535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062362 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.046910 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.059429 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057581 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048700 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.049518 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5960 %
Double Excitation Contribution : 1.4040 %
||T1||/||T2|| : 8.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | -0.249816 |
| 3 1 | 2 3 | 12 | | 0.950501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.027371 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035915 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.029228 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.029041 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023698
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4201193426 11.4320288445
2 0.5951988807 16.1961854238
3 0.7918484013 21.5472910841
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.803940289389871
@@ 3 2 -107.628860751263460
@@ 3 3 -107.432211230642096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6113 %
Double Excitation Contribution (+/-): 0.0745 % / 0.3142 %
||T1||/||T2|| : 16.0074
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 | | 0.986395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029565 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017244 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015714 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8692 %
Double Excitation Contribution (+/-): 0.3405 % / 0.7903 %
||T1||/||T2|| : 9.3505
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 | | 0.980132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030498 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.024815 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.029878 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023458 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.024106 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023891 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.024759 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023680 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.021419 |
| 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.021706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6422 %
Double Excitation Contribution (+/-): 0.0887 % / 0.2691 %
||T1||/||T2|| : 16.6870
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 | | 0.957342 |
| 3 1 | 3 3 | 13 | | 0.237347 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.015577 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.013804 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.018196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011964
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0838235822 29.4923399100
2 1.0876788537 29.5972471852
3 1.3272268848 36.1156806967
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.140236049791497
@@ 4 2 -107.136380778249304
@@ 4 3 -106.896832747130759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6844 %
Double Excitation Contribution : 3.3156 %
||T1||/||T2|| : 5.4000
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 | | 0.690707 |
| 3 2 | 1 1 | 7 | | 0.690707 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.047000 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.037849 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.051334 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.051334 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.037849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0136 %
Double Excitation Contribution : 2.9864 %
||T1||/||T2|| : 5.6995
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 | | 0.690956 |
| 3 2 | 1 1 | 7 | | -0.690956 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.051336 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.051336 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | 0.035462 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | -0.035462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196991
Printed all double excitations greater than 0.034563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1974 %
Double Excitation Contribution : 3.8026 %
||T1||/||T2|| : 5.0297
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 | | 0.962000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.154080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.039001
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0696733337 29.1072920629
2 1.0874298487 29.5904714154
3 1.2839804026 34.9388840533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.154386298234542
@@ 4 2 -107.136629783212427
@@ 4 3 -106.940079229347035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0111 %
Double Excitation Contribution (+/-): 0.3126 % / 0.6763 %
||T1||/||T2|| : 10.0059
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 | | 0.691704 |
| 3 2 | 1 1 | 7 | | 0.691704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.025182 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.025182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8407 %
Double Excitation Contribution (+/-): 0.3445 % / 0.8148 %
||T1||/||T2|| : 9.2334
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 | | -0.697259 |
| 3 2 | 1 1 | 7 | | 0.697259 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.023715 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.025888 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.025888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7201 %
Double Excitation Contribution (+/-): 0.0552 % / 0.2247 %
||T1||/||T2|| : 18.8763
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 | | 0.981895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.011311 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.013913 |
| 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | -0.013486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199720
Printed all double excitations greater than 0.010580
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 : -108.2240596319518176
Iter. 1: Coupled cluster CCSD energy : -108.2355006621511819
Iter. 2: Coupled cluster CCSD energy : -108.2384787685488448
Iter. 3: Coupled cluster CCSD energy : -108.2384902282076666
Iter. 4: Coupled cluster CCSD energy : -108.2384895052481966
Iter. 5: Coupled cluster CCSD energy : -108.2384887723848266
Iter. 6: Coupled cluster CCSD energy : -108.2384890353863227
Iter. 7: Coupled cluster CCSD energy : -108.2384891326249772
Iter. 8: Coupled cluster CCSD energy : -108.2384891353573266
CCSD energy converged to within 0.10D-07 is -108.238489135357
Final 2-norm of the CC vector function: 9.59630406D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2240596320
Total CCSD energy: -108.2384891354
+--------------------------------------------+
! 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 0.5261204597 14.3164659695
2 0.6403028619 17.4235271863
3 0.7371804366 20.0597000916
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.712368675659889
@@ 1 2 -107.598186273441655
@@ 1 3 -107.501308698785607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3286 %
Double Excitation Contribution : 3.6714 %
||T1||/||T2|| : 5.1222
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 | | 0.978374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.041232 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.106043 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063381 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.051635 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.051635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4143 %
Double Excitation Contribution : 3.5857 %
||T1||/||T2|| : 5.1854
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 | | 0.955657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.067872 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.059372 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.061529 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.038913 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.038463 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.038913 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.038463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution : 2.7097 %
||T1||/||T2|| : 5.9920
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 | | 0.960426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.034160 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.104790 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.043410 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.043410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032922
--------------------------
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 0.5103512253 13.8873632743
2 0.5927193099 16.1287128713
3 0.5988941567 16.2967390004
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.728137910033851
@@ 1 2 -107.645769825421468
@@ 1 3 -107.639594978608315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0869 %
Double Excitation Contribution (+/-): 0.1497 % / 0.7634 %
||T1||/||T2|| : 10.4169
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 | | 0.987528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046385 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030813 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.025844 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6374 %
Double Excitation Contribution (+/-): 0.0767 % / 0.2860 %
||T1||/||T2|| : 16.5761
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 | | 0.221872 |
| 1 1 | 2 3 | 24 | | 0.952170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.019865 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016943 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199637
Printed all double excitations greater than 0.012044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9922 %
Double Excitation Contribution (+/-): 0.2877 % / 0.7202 %
||T1||/||T2|| : 9.9107
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 | | 0.956519 |
| 1 1 | 2 3 | 24 | | -0.221509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.026559 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.025638 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.035003 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.020226 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.020226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020078
*******************************************************************************
--------------------------
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 0.4697101599 12.7814636282
2 0.6042221253 16.4417204001
3 0.8541620683 23.2429322187
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.768778975464699
@@ 2 2 -107.634267010041867
@@ 2 3 -107.384327067036537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6780 %
Double Excitation Contribution : 4.3220 %
||T1||/||T2|| : 4.7051
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 | | 0.970975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058520 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.145942 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2063 %
Double Excitation Contribution : 3.7937 %
||T1||/||T2|| : 5.0358
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 | | 0.966692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062864 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.047172 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.081386 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.045255 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045523 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055411 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.048426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6413 %
Double Excitation Contribution : 2.3587 %
||T1||/||T2|| : 6.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | -0.263120 |
| 2 1 | 2 3 | 12 | | 0.941953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.049057 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035022 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.040235 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.037049 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.033266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030716
*******************************************************************************
--------------------------
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 0.4181505316 11.3784547716
2 0.5954858990 16.2039955883
3 0.7893477169 21.4792440008
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.820338603806817
@@ 2 2 -107.643003236392858
@@ 2 3 -107.449141418420126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.0788 % / 0.5767 %
||T1||/||T2|| : 12.3105
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 | | 0.985019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045907 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023902 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018597 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.018864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7287 %
Double Excitation Contribution (+/-): 0.3199 % / 0.9515 %
||T1||/||T2|| : 8.8124
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 | | 0.978487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031910 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.025592 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.041514 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.022926 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022944 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3499 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5392 %
||T1||/||T2|| : 12.3625
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 | | 0.955852 |
| 2 1 | 3 3 | 13 | | 0.234881 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.024802 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025318 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025142 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.016744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
*******************************************************************************
--------------------------
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 0.4697101599 12.7814636282
2 0.6042221253 16.4417204001
3 0.8541620683 23.2429322187
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.768778975464713
@@ 3 2 -107.634267010041881
@@ 3 3 -107.384327067036537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6780 %
Double Excitation Contribution : 4.3220 %
||T1||/||T2|| : 4.7051
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 | | 0.970975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058520 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.145942 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2063 %
Double Excitation Contribution : 3.7937 %
||T1||/||T2|| : 5.0358
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 | | 0.966692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062864 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.047172 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.081386 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055411 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048426 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.045255 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.045523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6413 %
Double Excitation Contribution : 2.3587 %
||T1||/||T2|| : 6.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | -0.263120 |
| 3 1 | 2 3 | 12 | | 0.941953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035022 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.049057 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.040235 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.037049 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.033266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030716
*******************************************************************************
--------------------------
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 0.4181505316 11.3784547716
2 0.5954858990 16.2039955883
3 0.7893477169 21.4792440008
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.820338603806832
@@ 3 2 -107.643003236392872
@@ 3 3 -107.449141418420112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.0788 % / 0.5767 %
||T1||/||T2|| : 12.3105
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 | | 0.985019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045907 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023902 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018864 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.018597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7287 %
Double Excitation Contribution (+/-): 0.3199 % / 0.9515 %
||T1||/||T2|| : 8.8124
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 | | 0.978487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031910 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.025592 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.041514 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023127 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.022926 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.022944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3499 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5392 %
||T1||/||T2|| : 12.3625
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 | | 0.955852 |
| 3 1 | 3 3 | 13 | | 0.234881 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.024802 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025318 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025142 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.016744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
*******************************************************************************
--------------------------
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 1.0702715743 29.1235710184
2 1.0826842489 29.4613370760
3 1.1678739165 31.7794658511
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.168217561017343
@@ 4 2 -107.155804886416021
@@ 4 3 -107.070615218842931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3246 %
Double Excitation Contribution : 14.6754 %
||T1||/||T2|| : 2.4112
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 | | 0.647243 |
| 3 2 | 1 1 | 7 | | 0.647243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.293524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.184743
Printed all double excitations greater than 0.076617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4887 %
Double Excitation Contribution : 4.5113 %
||T1||/||T2|| : 4.6007
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 | | 0.685578 |
| 3 2 | 1 1 | 7 | | -0.685578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.052396 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.052396 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.065630 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.065630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9508 %
Double Excitation Contribution : 85.0492 %
||T1||/||T2|| : 0.4193
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 | | 0.224306 |
| 3 2 | 1 1 | 7 | | 0.224306 |
| 4 1 | 1 3 | 5 | | -0.215487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.241019 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.241019 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.815308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.077333
Printed all double excitations greater than 0.184444
*******************************************************************************
--------------------------
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 1.0655414739 28.9948584378
2 1.0671795419 29.0394325346
3 1.1380629878 30.9682692175
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.172947661463979
@@ 4 2 -107.171309593497597
@@ 4 3 -107.100426147507847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6712 %
Double Excitation Contribution (+/-): 0.3075 % / 1.0214 %
||T1||/||T2|| : 8.6171
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 | | 0.691051 |
| 3 2 | 1 1 | 7 | | 0.691051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.033381 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9324 %
Double Excitation Contribution (+/-): 0.3555 % / 7.7121 %
||T1||/||T2|| : 3.3757
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 | | -0.672088 |
| 3 2 | 1 1 | 7 | | 0.672088 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.233106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191763
Printed all double excitations greater than 0.056807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4374 %
Double Excitation Contribution (+/-): 5.6610 % / 48.9016 %
||T1||/||T2|| : 0.9126
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 | | -0.472314 |
| 3 2 | 1 1 | 7 | | 0.472314 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.264593 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.220899 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.264593 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.559683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.134815
Printed all double excitations greater than 0.147733
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 : -108.2384891353573266
Iter. 1: Coupled cluster CC3 energy : -108.2414917546120705
Iter. 2: Coupled cluster CC3 energy : -108.2415892018454429
Iter. 3: Coupled cluster CC3 energy : -108.2416541251643451
Iter. 4: Coupled cluster CC3 energy : -108.2416582259608475
Iter. 5: Coupled cluster CC3 energy : -108.2416573339586563
Iter. 6: Coupled cluster CC3 energy : -108.2416573364046997
CC3 energy converged to within 0.10D-07 is -108.241657336405
Final 2-norm of the CC vector function: 4.99988192D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2384891354
Total CC3 energy: -108.2416573364
+--------------------------------------------+
! 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= 0.737180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5271768792 14.3452126077
2 0.6411193467 17.4457448685
3 0.7363572724 20.0373006549
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.714480457160576
@@ 1 2 -107.600537989666719
@@ 1 3 -107.505300064012161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7991 %
Double Excitation Contribution : 4.2009 %
||T1||/||T2|| : 4.7754
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 | | 0.975663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046627 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.113077 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065839 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055359 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5670 %
Double Excitation Contribution : 4.4330 %
||T1||/||T2|| : 4.6430
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 | | 0.949434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.080017 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.063011 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.072941 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045904 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9894 %
Double Excitation Contribution : 3.0106 %
||T1||/||T2|| : 5.6760
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 | | 0.959094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.037932 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.107123 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.048756 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.048756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034702
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= 0.736357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527177 14.345204
2 0.641118 17.445713
3 0.736357 20.037299
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.505300142651663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7991 %
Double Excitation Contribution : 4.2009 %
||T1||/||T2|| : 4.7754
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 | | 0.975663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046627 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.113077 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065839 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055359 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5670 %
Double Excitation Contribution : 4.4330 %
||T1||/||T2|| : 4.6430
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 | | 0.949435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.080017 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.063011 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.072942 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045904 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9894 %
Double Excitation Contribution : 3.0106 %
||T1||/||T2|| : 5.6760
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 | | 0.959094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.037933 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.107123 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.048756 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.048756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034702
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= 0.641118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527166 14.344925
2 0.641088 17.444880
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.600569765455575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8144 %
Double Excitation Contribution : 4.1856 %
||T1||/||T2|| : 4.7845
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 | | 0.975743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046452 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.112856 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065783 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055263 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5948 %
Double Excitation Contribution : 4.4052 %
||T1||/||T2|| : 4.6584
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 | | 0.949640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.079609 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.062919 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.072537 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045682 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041977
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527155 14.344626
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.714502003659348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution : 4.1686 %
||T1||/||T2|| : 4.7947
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 | | 0.975828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046261 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.112620 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065719 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055158 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
--------------------------
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= 0.598894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5117296088 13.9248709974
2 0.5939644260 16.1625942035
3 0.6007707170 16.3478028021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.729927727576325
@@ 1 2 -107.647692910382275
@@ 1 3 -107.640886619413720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8577 %
||T1||/||T2|| : 9.8191
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 | | 0.986355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049260 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032482 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027549 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6118 %
Double Excitation Contribution (+/-): 0.0806 % / 0.3076 %
||T1||/||T2|| : 16.0193
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 | | 0.962717 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021965 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.3593 % / 0.8762 %
||T1||/||T2|| : 8.9408
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 | | 0.960255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.029301 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.030527 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.040630 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023453 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
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= 0.600771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511731 13.924911
2 0.593965 16.162615
3 0.600775 16.347909
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.640882713280362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8577 %
||T1||/||T2|| : 9.8191
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 | | 0.986354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049260 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032482 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027549 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6119 %
Double Excitation Contribution (+/-): 0.0806 % / 0.3076 %
||T1||/||T2|| : 16.0197
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 | | 0.962735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021967 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.3594 % / 0.8762 %
||T1||/||T2|| : 8.9407
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 | | 0.960270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.029302 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.030528 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.040630 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023454 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
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= 0.593965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511726 13.924767
2 0.593962 16.162541
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.647694862979733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8577 %
||T1||/||T2|| : 9.8191
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 | | 0.986356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049260 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032482 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027549 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6119 %
Double Excitation Contribution (+/-): 0.0806 % / 0.3076 %
||T1||/||T2|| : 16.0198
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 | | 0.962736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021966 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012460
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511715 13.924461
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.729942801228361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8557 %
||T1||/||T2|| : 9.8308
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 | | 0.986372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049192 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032449 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027515 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020240
*******************************************************************************
--------------------------
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= 0.854162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704639056 12.8019740926
2 0.6054056833 16.4739266521
3 0.8538750793 23.2351228492
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.771193430789268
@@ 2 2 -107.636251653069024
@@ 2 3 -107.387782257140586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1951 %
Double Excitation Contribution : 4.8049 %
||T1||/||T2|| : 4.4511
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 | | 0.968377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1872 %
Double Excitation Contribution : 4.8128 %
||T1||/||T2|| : 4.4472
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 | | 0.961192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053717 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049306 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064734 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution : 2.6293 %
||T1||/||T2|| : 6.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | -0.249262 |
| 2 1 | 2 3 | 12 | | 0.944329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051189 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.036708 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038575 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
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= 0.853875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470464 12.801972
2 0.605405 16.473918
3 0.853875 23.235126
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.387782157854659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1951 %
Double Excitation Contribution : 4.8049 %
||T1||/||T2|| : 4.4511
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 | | 0.968378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1872 %
Double Excitation Contribution : 4.8128 %
||T1||/||T2|| : 4.4472
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 | | 0.961192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053717 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049306 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064734 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution : 2.6293 %
||T1||/||T2|| : 6.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | -0.249262 |
| 2 1 | 2 3 | 12 | | 0.944329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051189 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.036708 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038575 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
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= 0.605405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470423 12.800854
2 0.605322 16.471656
Converged root to diff. 0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.636335087156766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4689
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 | | 0.968591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064742 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152239 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2721 %
Double Excitation Contribution : 4.7279 %
||T1||/||T2|| : 4.4890
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 | | 0.961643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.075371 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051636 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.095242 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053053 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049096 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064024 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043488
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470405 12.800379
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.771252035523986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2493 %
Double Excitation Contribution : 4.7507 %
||T1||/||T2|| : 4.4777
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 | | 0.968681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064478 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.151991 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043592
*******************************************************************************
--------------------------
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= 0.789348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4196145537 11.4182928411
2 0.5968499728 16.2411139246
3 0.7885841910 21.4584674032
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.822042782694524
@@ 2 2 -107.644807363638947
@@ 2 3 -107.453073145404929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2744 %
Double Excitation Contribution (+/-): 0.0890 % / 0.6366 %
||T1||/||T2|| : 11.6971
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 | | 0.984733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019659 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.4060 % / 1.2018 %
||T1||/||T2|| : 7.8229
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 | | 0.976435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027170 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.027040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.1261 % / 0.5978 %
||T1||/||T2|| : 11.7107
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 | | 0.955738 |
| 2 1 | 3 3 | 13 | | 0.236607 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.026983 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026146 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025969 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017017
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= 0.788584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419614 11.418278
2 0.596848 16.241058
3 0.788584 21.458472
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.453072984889687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2744 %
Double Excitation Contribution (+/-): 0.0890 % / 0.6366 %
||T1||/||T2|| : 11.6971
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 | | 0.984733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019659 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.4060 % / 1.2018 %
||T1||/||T2|| : 7.8229
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 | | 0.976435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027170 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.027040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.1261 % / 0.5978 %
||T1||/||T2|| : 11.7107
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 | | 0.955738 |
| 2 1 | 3 3 | 13 | | 0.236607 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.026983 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026146 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025969 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017017
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= 0.596848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419561 11.416842
2 0.596769 16.238923
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.644887883903294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2786 %
Double Excitation Contribution (+/-): 0.0884 % / 0.6331 %
||T1||/||T2|| : 11.7308
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 | | 0.984758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047772 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024560 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019605 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4140 %
Double Excitation Contribution (+/-): 0.4003 % / 1.1857 %
||T1||/||T2|| : 7.8773
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 | | 0.976570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038239 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028000 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.048648 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026914 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.026683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025187
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419519 11.415689
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.822138464869113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2819 %
Double Excitation Contribution (+/-): 0.0879 % / 0.6302 %
||T1||/||T2|| : 11.7584
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 | | 0.984775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047671 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024533 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019560 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016948
*******************************************************************************
--------------------------
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= 0.854162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704639056 12.8019740926
2 0.6054056833 16.4739266521
3 0.8538750793 23.2351228492
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.771193430789282
@@ 3 2 -107.636251653069024
@@ 3 3 -107.387782257140586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1951 %
Double Excitation Contribution : 4.8049 %
||T1||/||T2|| : 4.4511
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 | | 0.968377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1872 %
Double Excitation Contribution : 4.8128 %
||T1||/||T2|| : 4.4472
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 | | 0.961192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064734 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052208 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053717 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution : 2.6293 %
||T1||/||T2|| : 6.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | -0.249262 |
| 3 1 | 2 3 | 12 | | 0.944329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.036708 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051189 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.038575 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
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= 0.853875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470464 12.801972
2 0.605405 16.473918
3 0.853875 23.235126
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.387782157854659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1951 %
Double Excitation Contribution : 4.8049 %
||T1||/||T2|| : 4.4511
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 | | 0.968378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1872 %
Double Excitation Contribution : 4.8128 %
||T1||/||T2|| : 4.4472
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 | | 0.961192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064734 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052208 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053717 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution : 2.6293 %
||T1||/||T2|| : 6.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | -0.249262 |
| 3 1 | 2 3 | 12 | | 0.944329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.036708 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051189 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.038575 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
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= 0.605405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470423 12.800854
2 0.605322 16.471656
Converged root to diff. 0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.636335087156766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4689
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 | | 0.968591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064742 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152239 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2721 %
Double Excitation Contribution : 4.7279 %
||T1||/||T2|| : 4.4890
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 | | 0.961643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.075371 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051636 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.095242 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064024 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052001 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053053 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043488
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470405 12.800379
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.771252035523986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2493 %
Double Excitation Contribution : 4.7507 %
||T1||/||T2|| : 4.4777
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 | | 0.968681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064478 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.151991 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043592
*******************************************************************************
--------------------------
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= 0.789348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4196145537 11.4182928411
2 0.5968499728 16.2411139246
3 0.7885841910 21.4584674032
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.822042782694538
@@ 3 2 -107.644807363638961
@@ 3 3 -107.453073145404915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2744 %
Double Excitation Contribution (+/-): 0.0890 % / 0.6366 %
||T1||/||T2|| : 11.6971
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 | | 0.984733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019991 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.4060 % / 1.2018 %
||T1||/||T2|| : 7.8229
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 | | 0.976435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027170 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.027040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.1261 % / 0.5978 %
||T1||/||T2|| : 11.7107
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 | | 0.955738 |
| 3 1 | 3 3 | 13 | | 0.236607 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.026983 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026146 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025969 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017017
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= 0.788584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419614 11.418278
2 0.596848 16.241058
3 0.788584 21.458472
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.453072984889673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2744 %
Double Excitation Contribution (+/-): 0.0890 % / 0.6366 %
||T1||/||T2|| : 11.6971
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 | | 0.984733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019991 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.4060 % / 1.2018 %
||T1||/||T2|| : 7.8229
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 | | 0.976435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027170 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.027040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.1261 % / 0.5978 %
||T1||/||T2|| : 11.7107
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 | | 0.955738 |
| 3 1 | 3 3 | 13 | | 0.236607 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.026983 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026146 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025969 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017017
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= 0.596848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419561 11.416842
2 0.596769 16.238923
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.644887883903294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2786 %
Double Excitation Contribution (+/-): 0.0884 % / 0.6331 %
||T1||/||T2|| : 11.7308
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 | | 0.984758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047772 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024560 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019933 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4140 %
Double Excitation Contribution (+/-): 0.4003 % / 1.1857 %
||T1||/||T2|| : 7.8773
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 | | 0.976570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038239 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028000 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.048648 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026914 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.026683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025187
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419519 11.415689
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.822138464869127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2819 %
Double Excitation Contribution (+/-): 0.0879 % / 0.6302 %
||T1||/||T2|| : 11.7584
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 | | 0.984775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047671 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024533 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019887 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016948
*******************************************************************************
--------------------------
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= 1.167874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0543138496 28.6893392400
2 1.0827283393 29.4625368353
3 1.1114939712 30.2452894980
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.187343486780151
@@ 4 2 -107.158928997120853
@@ 4 3 -107.130163365183492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.2975 %
Double Excitation Contribution : 47.7025 %
||T1||/||T2|| : 1.0471
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 | | 0.502801 |
| 3 2 | 1 1 | 7 | | 0.502801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.158440 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.158440 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.589520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.144634
Printed all double excitations greater than 0.138134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0485 %
Double Excitation Contribution : 5.9515 %
||T1||/||T2|| : 3.9752
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 | | 0.680365 |
| 3 2 | 1 1 | 7 | | -0.680365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.060734 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.060734 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.076423 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.076423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0597 %
Double Excitation Contribution : 59.9403 %
||T1||/||T2|| : 0.8175
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 | | 0.438347 |
| 3 2 | 1 1 | 7 | | 0.438347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.350985 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.350985 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.545515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.126586
Printed all double excitations greater than 0.154842
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= 1.111494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.054901 28.705314
2 1.082743 29.462945
3 1.112427 30.270679
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= 1.112427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.054892 28.705071
2 1.082744 29.462969
3 1.112412 30.270275
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.129245153393583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3695 %
Double Excitation Contribution : 46.6305 %
||T1||/||T2|| : 1.0698
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 | | 0.508104 |
| 3 2 | 1 1 | 7 | | 0.508104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.154432 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.154432 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.582748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.146109
Printed all double excitations greater than 0.136573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0980 %
Double Excitation Contribution : 5.9020 %
||T1||/||T2|| : 3.9929
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 | | 0.680543 |
| 3 2 | 1 1 | 7 | | -0.680543 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.060564 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.060564 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.076225 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.076225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3042 %
Double Excitation Contribution : 60.6958 %
||T1||/||T2|| : 0.8047
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 | | 0.433786 |
| 3 2 | 1 1 | 7 | | 0.433786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.347066 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.347066 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.557288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.125386
Printed all double excitations greater than 0.155815
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= 1.082744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.055183 28.712986
2 1.082750 29.463138
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.158906901828360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9240 %
Double Excitation Contribution : 46.0760 %
||T1||/||T2|| : 1.0818
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 | | 0.510820 |
| 3 2 | 1 1 | 7 | | 0.510820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.152499 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.152499 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.579112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.146866
Printed all double excitations greater than 0.135759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1205 %
Double Excitation Contribution : 5.8795 %
||T1||/||T2|| : 4.0010
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 | | 0.680623 |
| 3 2 | 1 1 | 7 | | -0.680623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.060499 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.060499 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.076118 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.076118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194031
Printed all double excitations greater than 0.048495
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.055445 28.720125
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.055443 28.720061
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.186214479554863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4205 %
Double Excitation Contribution : 45.5795 %
||T1||/||T2|| : 1.0927
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 | | 0.513241 |
| 3 2 | 1 1 | 7 | | 0.513241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.150645 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.150645 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.575898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.147541
Printed all double excitations greater than 0.135025
*******************************************************************************
--------------------------
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= 1.138063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0329169035 28.1070987192
2 1.0664210956 29.0187941609
3 1.0705955382 29.1323865228
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.208740432864360
@@ 4 2 -107.175236240845152
@@ 4 3 -107.171061798227456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3462 %
Double Excitation Contribution (+/-): 2.9225 % / 46.7313 %
||T1||/||T2|| : 1.0069
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 | | -0.497346 |
| 3 2 | 1 1 | 7 | | 0.497346 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.234324 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.155446 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.234324 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.557706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.141910
Printed all double excitations greater than 0.140931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0803 %
Double Excitation Contribution (+/-): 0.3957 % / 1.5240 %
||T1||/||T2|| : 7.1479
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 | | 0.689029 |
| 3 2 | 1 1 | 7 | | 0.689029 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.033533 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.033533 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.038865 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.038865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1279 %
Double Excitation Contribution (+/-): 20.7228 % / 19.1493 %
||T1||/||T2|| : 1.2280
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 | | -0.543387 |
| 3 2 | 1 1 | 7 | | 0.543387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.270283 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.430008 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.270283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.155084
Printed all double excitations greater than 0.126289
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= 1.070596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034253 28.143465
2 1.066416 29.018656
3 1.072384 29.181050
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= 1.072384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034224 28.142675
2 1.066420 29.018769
3 1.072350 29.180132
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.169307172993626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0624 %
Double Excitation Contribution (+/-): 2.6803 % / 45.2573 %
||T1||/||T2|| : 1.0421
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 | | -0.505748 |
| 3 2 | 1 1 | 7 | | 0.505748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.226581 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.147863 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.226581 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.551528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.144309
Printed all double excitations greater than 0.138474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1188 %
Double Excitation Contribution (+/-): 0.3938 % / 1.4874 %
||T1||/||T2|| : 7.2220
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 | | 0.689157 |
| 3 2 | 1 1 | 7 | | 0.689157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.031495 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.031495 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.038741 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.038741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8799 %
Double Excitation Contribution (+/-): 20.1259 % / 18.9942 %
||T1||/||T2|| : 1.2475
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 | | -0.546773 |
| 3 2 | 1 1 | 7 | | 0.546773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.272282 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.423409 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.272282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.156051
Printed all double excitations greater than 0.125092
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= 1.066420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034335 28.145678
2 1.066413 29.018573
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.175244355895188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.2014 %
Double Excitation Contribution (+/-): 2.6658 % / 45.1328 %
||T1||/||T2|| : 1.0450
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 | | -0.506423 |
| 3 2 | 1 1 | 7 | | 0.506423 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.225942 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.147391 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.225942 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.550982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.144501
Printed all double excitations greater than 0.138273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1192 %
Double Excitation Contribution (+/-): 0.3936 % / 1.4872 %
||T1||/||T2|| : 7.2228
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 | | 0.689159 |
| 3 2 | 1 1 | 7 | | 0.689159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.031489 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.031489 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.038733 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.038733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027428
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.034335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034932 28.161935
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.034932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034926 28.161775
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.206731099056896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.0081 %
Double Excitation Contribution (+/-): 2.5513 % / 44.4406 %
||T1||/||T2|| : 1.0621
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 | | -0.510320 |
| 3 2 | 1 1 | 7 | | 0.510320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.222275 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.143657 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.222275 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.548022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.145613
Printed all double excitations greater than 0.137101
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.0240974021
Total MP2 energy: -108.2231990822
Total CC2 energy: -108.2240596320
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5303985 | 14.43288 | 116409.016 | 97.65 |
| ^1A1 | 2 | 0.6413756 | 17.45272 | 140765.664 | 97.05 |
| ^1A1 | 3 | 0.7428929 | 20.21514 | 163046.148 | 98.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5132410 | 13.96600 | 112643.383 | 99.39 |
| ^3A1 | 2 | 0.5915799 | 16.09771 | 129836.772 | 99.78 |
| ^3A1 | 3 | 0.6002527 | 16.33371 | 131740.241 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4764831 | 12.96576 | 104575.953 | 97.56 |
| ^1B1 | 2 | 0.6033184 | 16.41713 | 132413.086 | 96.75 |
| ^1B1 | 3 | 0.8567803 | 23.31418 | 188041.534 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4201193 | 11.43203 | 92205.537 | 99.61 |
| ^3B1 | 2 | 0.5951989 | 16.19619 | 130631.054 | 98.87 |
| ^3B1 | 3 | 0.7918484 | 21.54729 | 173790.634 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4764831 | 12.96576 | 104575.953 | 97.56 |
| ^1B2 | 2 | 0.6033184 | 16.41713 | 132413.086 | 96.75 |
| ^1B2 | 3 | 0.8567803 | 23.31418 | 188041.534 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4201193 | 11.43203 | 92205.537 | 99.61 |
| ^3B2 | 2 | 0.5951989 | 16.19619 | 130631.054 | 98.87 |
| ^3B2 | 3 | 0.7918484 | 21.54729 | 173790.634 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0838236 | 29.49234 | 237871.779 | 96.68 |
| ^1A2 | 2 | 1.0876789 | 29.59725 | 238717.913 | 97.01 |
| ^1A2 | 3 | 1.3272269 | 36.11568 | 291292.629 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 1.0696733 | 29.10729 | 234766.158 | 99.01 |
| ^3A2 | 2 | 1.0874298 | 29.59047 | 238663.263 | 98.84 |
| ^3A2 | 3 | 1.2839804 | 34.93888 | 281801.123 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.6936611229
2 ^1A1 -107.5826840698
3 ^1A1 -107.4811667122
1 ^3A1 -107.7108186097
2 ^3A1 -107.6324797661
3 ^3A1 -107.6238069224
1 ^1B1 -107.7475765268
2 ^1B1 -107.6207412163
3 ^1B1 -107.3672793536
1 ^3B1 -107.8039402894
2 ^3B1 -107.6288607513
3 ^3B1 -107.4322112306
1 ^1B2 -107.7475765268
2 ^1B2 -107.6207412163
3 ^1B2 -107.3672793536
1 ^3B2 -107.8039402894
2 ^3B2 -107.6288607513
3 ^3B2 -107.4322112306
1 ^1A2 -107.1402360498
2 ^1A2 -107.1363807782
3 ^1A2 -106.8968327471
1 ^3A2 -107.1543862982
2 ^3A2 -107.1366297832
3 ^3A2 -106.9400792293
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2240596320
Total CCSD energy: -108.2384891354
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5261205 | 14.31647 | 115470.093 | 96.33 |
| ^1A1 | 2 | 0.6403029 | 17.42353 | 140530.233 | 96.41 |
| ^1A1 | 3 | 0.7371804 | 20.05970 | 161792.403 | 97.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5103512 | 13.88736 | 112009.146 | 99.09 |
| ^3A1 | 2 | 0.5927193 | 16.12871 | 130086.851 | 99.64 |
| ^3A1 | 3 | 0.5988942 | 16.29674 | 131442.073 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4697102 | 12.78146 | 103089.463 | 95.68 |
| ^1B1 | 2 | 0.6042221 | 16.44172 | 132611.427 | 96.21 |
| ^1B1 | 3 | 0.8541621 | 23.24293 | 187466.903 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4181505 | 11.37845 | 91773.433 | 99.34 |
| ^3B1 | 2 | 0.5954859 | 16.20400 | 130694.047 | 98.73 |
| ^3B1 | 3 | 0.7893477 | 21.47924 | 173241.798 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4697102 | 12.78146 | 103089.463 | 95.68 |
| ^1B2 | 2 | 0.6042221 | 16.44172 | 132611.427 | 96.21 |
| ^1B2 | 3 | 0.8541621 | 23.24293 | 187466.903 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4181505 | 11.37845 | 91773.433 | 99.34 |
| ^3B2 | 2 | 0.5954859 | 16.20400 | 130694.047 | 98.73 |
| ^3B2 | 3 | 0.7893477 | 21.47924 | 173241.798 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0702716 | 29.12357 | 234897.457 | 85.32 |
| ^1A2 | 2 | 1.0826842 | 29.46134 | 237621.724 | 95.49 |
| ^1A2 | 3 | 1.1678739 | 31.77947 | 256318.695 | 14.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 1.0655415 | 28.99486 | 233859.320 | 98.67 |
| ^3A2 | 2 | 1.0671795 | 29.03943 | 234218.834 | 91.93 |
| ^3A2 | 3 | 1.1380630 | 30.96827 | 249775.952 | 45.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.7123686757
2 ^1A1 -107.5981862734
3 ^1A1 -107.5013086988
1 ^3A1 -107.7281379100
2 ^3A1 -107.6457698254
3 ^3A1 -107.6395949786
1 ^1B1 -107.7687789755
2 ^1B1 -107.6342670100
3 ^1B1 -107.3843270670
1 ^3B1 -107.8203386038
2 ^3B1 -107.6430032364
3 ^3B1 -107.4491414184
1 ^1B2 -107.7687789755
2 ^1B2 -107.6342670100
3 ^1B2 -107.3843270670
1 ^3B2 -107.8203386038
2 ^3B2 -107.6430032364
3 ^3B2 -107.4491414184
1 ^1A2 -107.1682175610
2 ^1A2 -107.1558048864
3 ^1A2 -107.0706152188
1 ^3A2 -107.1729476615
2 ^3A2 -107.1713095935
3 ^3A2 -107.1004261475
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2384891354
Total CC3 energy: -108.2416573364
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5271553 | 14.34463 | 115697.221 | 95.83 |
| ^1A1 | 2 | 0.6410876 | 17.44488 | 140702.457 | 95.59 |
| ^1A1 | 3 | 0.7363572 | 20.03730 | 161611.722 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5117145 | 13.92446 | 112308.358 | 98.98 |
| ^3A1 | 2 | 0.5939625 | 16.16254 | 130359.694 | 99.61 |
| ^3A1 | 3 | 0.6007746 | 16.34791 | 131854.788 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4704053 | 12.80038 | 103242.029 | 95.25 |
| ^1B1 | 2 | 0.6053222 | 16.47166 | 132852.876 | 95.27 |
| ^1B1 | 3 | 0.8538752 | 23.23513 | 187403.938 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4195189 | 11.41569 | 92073.749 | 99.28 |
| ^3B1 | 2 | 0.5967695 | 16.23892 | 130975.754 | 98.41 |
| ^3B1 | 3 | 0.7885844 | 21.45847 | 173074.258 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4704053 | 12.80038 | 103242.029 | 95.25 |
| ^1B2 | 2 | 0.6053222 | 16.47166 | 132852.876 | 95.27 |
| ^1B2 | 3 | 0.8538752 | 23.23513 | 187403.938 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4195189 | 11.41569 | 92073.749 | 99.28 |
| ^3B2 | 2 | 0.5967695 | 16.23892 | 130975.754 | 98.41 |
| ^3B2 | 3 | 0.7885844 | 21.45847 | 173074.258 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0554429 | 28.72006 | 231642.930 | 54.42 |
| ^1A2 | 2 | 1.0827504 | 29.46314 | 237636.250 | 94.12 |
| ^1A2 | 3 | 1.1124122 | 30.27028 | 244146.252 | 39.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 1.0349262 | 28.16178 | 227140.052 | 53.01 |
| ^3A2 | 2 | 1.0664130 | 29.01857 | 234050.594 | 98.12 |
| ^3A2 | 3 | 1.0723502 | 29.18013 | 235353.655 | 60.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.7145020037
2 ^1A1 -107.6005697655
3 ^1A1 -107.5053001427
1 ^3A1 -107.7299428012
2 ^3A1 -107.6476948630
3 ^3A1 -107.6408827133
1 ^1B1 -107.7712520355
2 ^1B1 -107.6363350872
3 ^1B1 -107.3877821579
1 ^3B1 -107.8221384649
2 ^3B1 -107.6448878839
3 ^3B1 -107.4530729849
1 ^1B2 -107.7712520355
2 ^1B2 -107.6363350872
3 ^1B2 -107.3877821579
1 ^3B2 -107.8221384649
2 ^3B2 -107.6448878839
3 ^3B2 -107.4530729849
1 ^1A2 -107.1862144796
2 ^1A2 -107.1589069018
3 ^1A2 -107.1292451534
1 ^3A2 -107.2067310991
2 ^3A2 -107.1752443559
3 ^3A2 -107.1693071730
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 687.417 105.102
Date and time (Linux) : Wed Oct 9 14:40:43 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 28 seconds
Total wall time used in DALTON: 1 minute 45 seconds
Date and time (Linux) : Wed Oct 9 14:40:43 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink