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BSE-PES/Data/diatomics/CO/TZ/co_co-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:41:13 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
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 1.200
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 0.51437913 Isotope 1
6 : 0.00000000 0.00000000 -0.68562087 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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 -0.6856208708
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.764705 0.000000 1.000000 0.000000
IC 2.764705 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 182796.72 MHz ( 6.097442 cm-1)
@ Nuclear repulsion energy : 40.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
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 0.00130781 0.00332412 0.01108807
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.57 seconds
Total CPU time used in HERMIT: 0.61 seconds
Total wall time used in HERMIT: 0.15 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
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
-0.040899
Huckel EWMO eigenvalues for symmetry : 2
-0.848368 -0.174732
Huckel EWMO eigenvalues for symmetry : 3
-0.848368 -0.174732
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:13 2019
Host name : nazare077.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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -109.550102679 5.88D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.943616
@ MULPOP C -0.03; O 0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -110.561574627 1.96D+00 -1.01D+00 5 1 1 0
Virial theorem: -V/T = 1.894505
@ MULPOP C -0.76; O 0.76;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -110.658771864 2.75D-01 -9.72D-02 5 1 1 0
Virial theorem: -V/T = 1.918017
@ MULPOP C -0.89; O 0.89;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -110.664361385 8.50D-02 -5.59D-03 5 1 1 0
Virial theorem: -V/T = 1.917650
@ MULPOP C -0.89; O 0.89;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -110.664859647 2.12D-02 -4.98D-04 5 1 1 0
Virial theorem: -V/T = 1.917918
@ MULPOP C -0.92; O 0.92;
-----------------------------------------------------------------------------
@ 6 -110.664896203 3.13D-03 -3.66D-05 5 1 1 0
Virial theorem: -V/T = 1.917880
@ MULPOP C -0.92; O 0.92;
-----------------------------------------------------------------------------
@ 7 -110.664896990 4.29D-04 -7.87D-07 5 1 1 0
Virial theorem: -V/T = 1.917896
@ MULPOP C -0.93; O 0.93;
-----------------------------------------------------------------------------
@ 8 -110.664897006 5.10D-05 -1.57D-08 5 1 1 0
Virial theorem: -V/T = 1.917893
@ MULPOP C -0.93; O 0.93;
-----------------------------------------------------------------------------
@ 9 -110.664897006 7.75D-06 -2.52D-10 5 1 1 0
Virial theorem: -V/T = 1.917893
@ MULPOP C -0.93; O 0.93;
-----------------------------------------------------------------------------
@ 10 -110.664897006 9.96D-07 -6.42D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -110.664897006032 9.96D-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 -20.66872863 -11.31848877 -1.67740959 -0.78629991 -0.46983094
0.26123387 0.36616059 0.68977471 0.82542197 1.02993411
1.28455267 1.48680566 1.92885098 2.26823759 2.79286990
2.88060198 3.20038999 3.31567186 3.56791100 3.62057204
4.44587467 6.37202351 6.68717909 6.87189972 7.27001310
2 B1 -1.00044342 0.25349947 0.51066861 0.82878518 1.33874120
1.57586291 2.67118396 2.94443706 3.40121866 3.69537785
4.38708678 5.58830159 5.79347881 6.98595817 8.59511847
9.73059079
3 B2 -1.00044342 0.25349947 0.51066861 0.82878518 1.33874120
1.57586291 2.67118396 2.94443706 3.40121866 3.69537785
4.38708678 5.58830159 5.79347881 6.98595817 8.59511847
9.73059079
4 A2 0.82542197 1.92885098 3.20038999 3.62057204 6.68717909
7.27001310
E(LUMO) : 0.25349947 au (symmetry 3)
- E(HOMO) : -0.46983094 au (symmetry 1)
------------------------------------------
gap : 0.72333041 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.390 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -110.664897006032
@ Nuclear repulsion: 40.000000000000
@ Electronic energy: -150.664897006032
@ Final gradient norm: 0.000000996491
Date and time (Linux) : Wed Oct 9 14:41:13 2019
Host name : nazare077.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 0.0018 0.9766 -0.0919 0.0574 -0.0249 0.1085 -0.0271
2 C :s -0.0059 -0.0462 0.6672 -0.3391 -0.6568 0.2665 0.1620
3 C :s -0.0040 0.0088 -0.0723 0.0789 0.0139 -0.3747 0.3486
4 C :s 0.0036 0.0140 -0.2180 0.1862 -0.2897 3.7273 -2.0363
5 C :pz 0.0026 0.0781 0.6852 -0.6746 0.7490 0.2117 -0.3884
6 C :pz -0.0188 -0.0974 -0.1752 0.2768 -0.2100 0.0813 -0.3511
7 C :pz -0.0010 -0.0275 -0.2110 0.2215 -0.0979 1.5469 1.7258
8 C :dxx 0.0013 0.0004 -0.0015 0.0017 -0.0006 -0.0569 0.0852
9 C :dyy 0.0013 0.0004 -0.0015 0.0017 -0.0006 -0.0569 0.0852
10 C :dzz -0.0003 0.0082 0.0405 -0.0309 0.0176 -0.0443 0.0764
11 C :dxx -0.0017 -0.0032 0.0171 -0.0083 0.0100 -0.3075 0.4883
12 C :dyy -0.0017 -0.0032 0.0171 -0.0083 0.0100 -0.3075 0.4883
13 C :dzz -0.0038 -0.0088 0.0222 0.0132 0.0114 -0.1936 0.7079
14 C :fxxz 0.0022 0.0056 -0.0013 -0.0067 0.0086 -0.0068 0.0301
15 C :fyyz 0.0022 0.0056 -0.0013 -0.0067 0.0086 -0.0068 0.0301
16 C :fzzz 0.0014 0.0062 0.0033 -0.0085 0.0090 0.0098 0.0561
17 O :s 0.9922 -0.0347 -0.0800 0.0523 -0.0160 -0.0187 0.0575
18 O :s -0.0143 -0.0253 0.7551 0.3841 0.2291 -0.2869 0.0558
19 O :s 0.0140 0.0066 -0.0466 0.0103 -0.0053 0.2405 0.0376
20 O :s 0.0136 0.0526 -0.4411 0.2905 0.0279 -3.5327 -1.4400
21 O :pz -0.0263 -0.0394 -0.4506 1.0691 -0.0878 -0.1861 0.1268
22 O :pz 0.0241 0.0161 0.1358 -0.1506 0.0465 0.0177 -0.3790
23 O :pz 0.0061 0.0046 0.2367 -0.2180 0.0931 -0.0018 -0.4980
24 O :dxx -0.0001 -0.0006 -0.0006 0.0054 -0.0035 0.0230 0.0022
25 O :dyy -0.0001 -0.0006 -0.0006 0.0054 -0.0035 0.0230 0.0022
26 O :dzz 0.0035 0.0071 0.0191 -0.0196 0.0127 0.0212 0.0014
27 O :dxx 0.0023 0.0036 -0.0054 0.0018 0.0001 0.2101 0.0320
28 O :dyy 0.0023 0.0036 -0.0054 0.0018 0.0001 0.2101 0.0320
29 O :dzz 0.0008 0.0026 0.0038 0.0022 0.0053 0.2212 0.1608
30 O :fxxz -0.0005 0.0028 0.0016 -0.0038 0.0051 -0.0007 0.0130
31 O :fyyz -0.0005 0.0028 0.0016 -0.0038 0.0051 -0.0007 0.0130
Orbital 8 9 10 11 12 13 14
1 C :s 0.2073 0.0000 0.1759 -0.3657 0.2910 0.0000 -0.3060
2 C :s 1.0610 0.0000 0.9081 -2.1155 0.9763 0.0000 -0.7540
3 C :s 0.6736 0.0000 -1.3729 1.0777 2.0747 -0.0000 -5.6700
4 C :s -1.7735 -0.0000 3.0841 -2.2018 -0.0594 0.0000 0.6285
5 C :pz 0.5602 -0.0000 0.1573 0.3470 1.4744 0.0000 -0.2023
6 C :pz -2.0454 0.0000 -0.3903 0.7323 -2.3825 0.0000 0.3667
7 C :pz -0.8695 0.0000 1.8589 0.5826 0.4487 0.0000 0.0341
8 C :dxx 0.0347 0.0000 -0.1068 0.2311 0.1157 -0.0162 -0.2231
9 C :dyy 0.0347 -0.0000 -0.1068 0.2311 0.1157 0.0162 -0.2231
10 C :dzz -0.0771 0.0000 0.0082 0.2781 0.1551 0.0000 0.0471
11 C :dxx 0.3976 -0.5188 -0.7606 1.1505 1.6633 -0.4194 -1.6977
12 C :dyy 0.3976 0.5188 -0.7606 1.1505 1.6633 0.4194 -1.6977
13 C :dzz -0.0099 0.0000 0.5041 2.0644 0.2236 0.0000 -0.3632
14 C :fxxz 0.1064 -0.0452 0.0177 0.0233 0.0997 -0.0751 0.0046
15 C :fyyz 0.1064 0.0452 0.0177 0.0233 0.0997 0.0751 0.0046
16 C :fzzz 0.0458 -0.0000 0.1386 0.0796 0.0638 0.0000 0.2317
17 O :s 0.1558 -0.0000 -0.0364 -0.0997 0.5889 -0.0000 -0.3456
18 O :s 0.4095 -0.0000 0.2870 -0.3434 2.2697 -0.0000 -1.3757
19 O :s 0.1835 0.0000 0.3340 -0.4501 1.3828 0.0000 -1.3247
20 O :s -0.0486 -0.0000 -4.8927 -1.5316 -12.7754 -0.0000 11.0544
21 O :pz -0.2844 0.0000 0.0457 -0.0713 0.1359 0.0000 -0.7930
22 O :pz -0.6809 -0.0000 -0.5662 -0.7049 0.6223 -0.0000 -0.5244
23 O :pz 2.6726 0.0000 -1.2617 -0.0269 3.2064 0.0000 -4.4236
24 O :dxx -0.0090 -0.0156 0.0347 -0.0377 0.0797 0.0001 -0.1048
25 O :dyy -0.0090 0.0156 0.0347 -0.0377 0.0797 -0.0001 -0.1048
26 O :dzz 0.0191 0.0000 0.0603 0.0101 0.0553 0.0000 -0.0105
27 O :dxx 0.0858 0.0360 0.3126 -0.3362 1.1057 0.6950 -1.3001
28 O :dyy 0.0858 -0.0360 0.3126 -0.3362 1.1057 -0.6950 -1.3001
29 O :dzz -0.1726 0.0000 0.7049 -0.0904 1.0709 0.0000 0.9147
30 O :fxxz 0.0556 -0.0071 0.0161 0.0461 -0.0216 -0.0386 -0.0469
31 O :fyyz 0.0556 0.0071 0.0161 0.0461 -0.0216 0.0386 -0.0469
32 O :fzzz 0.0824 0.0000 -0.0103 -0.0049 0.0073 0.0000 -0.1975
Orbital 15
1 C :s -0.3910
2 C :s -1.2454
3 C :s 2.2595
4 C :s -1.0970
5 C :pz 0.1015
6 C :pz 1.7412
7 C :pz -1.2118
8 C :dxx -0.0585
9 C :dyy -0.0585
10 C :dzz 0.3525
11 C :dxx 0.1600
12 C :dyy 0.1600
13 C :dzz -0.6747
14 C :fxxz -0.2825
15 C :fyyz -0.2825
16 C :fzzz -0.4322
17 O :s 0.1659
18 O :s 1.2244
19 O :s -1.0568
20 O :s 4.9695
21 O :pz -1.0217
22 O :pz 3.1862
23 O :pz 0.2003
24 O :dxx -0.0957
25 O :dyy -0.0957
26 O :dzz -0.1347
27 O :dxx -0.7788
28 O :dyy -0.7788
29 O :dzz -1.4615
30 O :fxxz -0.1121
31 O :fyyz -0.1121
32 O :fzzz -0.0880
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.7958 -0.1411 -0.3823 0.0481 0.0920 -2.3557 -2.6047
2 C :px -0.2251 0.4186 -2.3659 -0.3228 2.9447 6.8936 2.4266
3 C :px -0.2353 -1.5729 -0.2397 -1.7617 0.5122 0.6272 -0.0813
4 C :dxz 0.0720 0.0506 -0.1632 -0.1269 0.2012 0.4933 0.3997
5 C :dxz 0.0502 -0.1545 -0.3898 -1.2377 2.3095 0.8777 -0.8278
6 C :fxxx 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
7 C :fxyy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
8 C :fxzz 0.0232 -0.0484 0.0675 -0.1298 0.0918 -0.2613 -0.3257
9 O :px 0.8866 0.3437 0.1338 -0.5470 -0.0648 -0.0665 1.0901
10 O :px -0.1591 -0.0798 0.2725 0.0988 -2.6461 -0.9419 -1.0840
11 O :px -0.2047 0.6891 2.1179 2.9498 -1.8053 -1.8521 1.2607
12 O :dxz -0.0369 0.0036 0.0040 0.0119 0.0376 0.1412 0.0601
13 O :dxz 0.0016 -0.0113 -0.2718 -0.3396 0.2712 1.1353 -1.1569
14 O :fxxx 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
15 O :fxyy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
16 O :fxzz 0.0089 -0.0001 0.0523 0.0266 0.0790 -0.1583 0.0177
Orbital 8 9 10 11
1 C :px -0.0000 0.2176 -0.9339 0.5023
2 C :px 0.0000 -0.5500 -6.1166 0.1199
3 C :px 0.0000 -0.4284 0.5656 -0.1426
4 C :dxz -0.0000 0.1530 -0.6188 -0.1489
5 C :dxz -0.0000 -1.3702 -1.0123 0.7950
6 C :fxxx -0.2032 0.0503 0.8324 0.2601
7 C :fxyy 0.6097 0.0503 0.8324 0.2601
8 C :fxzz -0.0000 -1.0204 0.3952 -0.1066
9 O :px -0.0000 -0.9602 -0.4825 4.1680
10 O :px 0.0000 2.9963 2.4947 -6.6037
11 O :px 0.0000 0.9297 1.3150 -1.4401
12 O :dxz 0.0000 -0.1127 -0.0356 0.0534
13 O :dxz -0.0000 0.2443 -0.8875 0.8180
14 O :fxxx -0.0022 -0.0694 -0.0680 0.3504
15 O :fxyy 0.0067 -0.0694 -0.0680 0.3504
16 O :fxzz -0.0000 -0.1296 0.0508 0.5271
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.7958 -0.1411 -0.3823 0.0481 0.0920 -2.3557 -2.6047
2 C :py -0.2251 0.4186 -2.3659 -0.3228 2.9447 6.8936 2.4266
3 C :py -0.2353 -1.5729 -0.2397 -1.7617 0.5122 0.6272 -0.0813
4 C :dyz 0.0720 0.0506 -0.1632 -0.1269 0.2012 0.4933 0.3997
5 C :dyz 0.0502 -0.1545 -0.3898 -1.2377 2.3095 0.8777 -0.8278
6 C :fxxy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
7 C :fyyy 0.0042 -0.0440 0.1270 -0.0181 -0.1117 -0.4219 -0.2899
8 C :fyzz 0.0232 -0.0484 0.0675 -0.1298 0.0918 -0.2613 -0.3257
9 O :py 0.8866 0.3437 0.1338 -0.5470 -0.0648 -0.0665 1.0901
10 O :py -0.1591 -0.0798 0.2725 0.0988 -2.6461 -0.9419 -1.0840
11 O :py -0.2047 0.6891 2.1179 2.9498 -1.8053 -1.8521 1.2607
12 O :dyz -0.0369 0.0036 0.0040 0.0119 0.0376 0.1412 0.0601
13 O :dyz 0.0016 -0.0113 -0.2718 -0.3396 0.2712 1.1353 -1.1569
14 O :fxxy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
15 O :fyyy 0.0007 0.0080 0.0068 0.0237 0.1064 0.0167 0.1116
16 O :fyzz 0.0089 -0.0001 0.0523 0.0266 0.0790 -0.1583 0.0177
Orbital 8 9 10 11
1 C :py -0.0000 0.2176 -0.9339 0.5023
2 C :py 0.0000 -0.5500 -6.1166 0.1199
3 C :py 0.0000 -0.4284 0.5656 -0.1426
4 C :dyz 0.0000 0.1530 -0.6188 -0.1489
5 C :dyz 0.0000 -1.3702 -1.0123 0.7950
6 C :fxxy 0.6097 0.0503 0.8324 0.2601
7 C :fyyy -0.2032 0.0503 0.8324 0.2601
8 C :fyzz -0.0000 -1.0204 0.3952 -0.1066
9 O :py -0.0000 -0.9602 -0.4825 4.1680
10 O :py -0.0000 2.9963 2.4947 -6.6037
11 O :py -0.0000 0.9297 1.3150 -1.4401
12 O :dyz 0.0000 -0.1127 -0.0356 0.0534
13 O :dyz 0.0000 0.2443 -0.8875 0.8180
14 O :fxxy 0.0067 -0.0694 -0.0680 0.3504
15 O :fyyy -0.0022 -0.0694 -0.0680 0.3504
16 O :fyzz -0.0000 -0.1296 0.0508 0.5271
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0001 -0.0323 -0.7697 -0.9869 -0.3860 -1.3161
2 C :dxy 1.0377 -0.8389 0.6366 -0.3353 -0.3704 -0.1941
3 C :fxyz 0.0904 -0.1502 0.8188 -1.3805 -0.2932 -1.0192
4 O :dxy 0.0313 0.0001 -0.0508 -0.0509 -1.0193 0.6547
5 O :dxy -0.0720 1.3899 -0.4136 1.5002 1.0970 0.9822
6 O :fxyz 0.0143 -0.0771 0.1508 -0.1224 -0.6966 -1.3970
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:13 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -111.0094891112197786
Iter. 1: Coupled cluster CC2 energy : -111.0094772075205896
Iter. 2: Coupled cluster CC2 energy : -111.0106875341215300
Iter. 3: Coupled cluster CC2 energy : -111.0107776148136907
Iter. 4: Coupled cluster CC2 energy : -111.0107402519662969
Iter. 5: Coupled cluster CC2 energy : -111.0107406326018378
Iter. 6: Coupled cluster CC2 energy : -111.0107417193703867
Iter. 7: Coupled cluster CC2 energy : -111.0107416876893041
Iter. 8: Coupled cluster CC2 energy : -111.0107416647247476
Iter. 9: Coupled cluster CC2 energy : -111.0107416691669613
CC2 energy converged to within 0.10D-07 is -111.010741669167
Final 2-norm of the CC vector function: 2.25760736D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6648970060
Total MP2 energy: -111.0094891112
Total CC2 energy: -111.0107416692
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4657071437 12.6725360166
2 0.5639951076 15.3470875663
3 0.6816905884 18.5497445123
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.545034525465880
@@ 1 2 -110.446746561536145
@@ 1 3 -110.329051080801975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution : 2.7700 %
||T1||/||T2|| : 5.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.981210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.060758 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.070625 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.036212 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.048721 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.048721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0820 %
Double Excitation Contribution : 1.9180 %
||T1||/||T2|| : 7.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.976269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.087329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198073
Printed all double excitations greater than 0.027698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1449 %
Double Excitation Contribution : 3.8551 %
||T1||/||T2|| : 4.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.964879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.066073 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.059602 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.044679 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.050699 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.052727 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.050699 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.052727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039269
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4381665513 11.9231183746
2 0.4920772108 13.3901020444
3 0.6455417622 17.5660849152
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.572575117894957
@@ 1 2 -110.518664458355687
@@ 1 3 -110.365199906952739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1513 % / 0.4777 %
||T1||/||T2|| : 12.5697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.929693 |
| 1 1 | 2 5 | 110 | | -0.332526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.028102 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.018582 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.016328 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.021535 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.021535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5321 %
Double Excitation Contribution (+/-): 0.0972 % / 0.3706 %
||T1||/||T2|| : 14.5857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.336869 |
| 1 1 | 2 5 | 110 | | 0.930090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.032017 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8364 %
Double Excitation Contribution (+/-): 0.3931 % / 0.7705 %
||T1||/||T2|| : 9.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.972435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028308 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.024502 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | -0.022274 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025394 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.024502 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | -0.022274 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021574
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417460277 12.0205208822
2 0.6452059818 17.5569478645
3 0.6695597545 18.2196477309
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.568995641495420
@@ 2 2 -110.365535687398278
@@ 2 3 -110.341181914680476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9340 %
Double Excitation Contribution : 3.0660 %
||T1||/||T2|| : 5.6227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.980277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072290 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.094530 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.039374 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.036108 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.035250 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.036168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution : 2.1425 %
||T1||/||T2|| : 6.7582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.968434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.035850 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.030008 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.032583 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.049384 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.037267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9634 %
Double Excitation Contribution : 4.0366 %
||T1||/||T2|| : 4.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.955814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.062226 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.051833 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.061964 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.056791 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053403 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055218 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.046675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904484875 10.6246438073
2 0.5839924953 15.8912441654
3 0.6562015766 17.8561532196
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.620293181677511
@@ 2 2 -110.426749173863655
@@ 2 3 -110.354540092583619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5110 %
Double Excitation Contribution (+/-): 0.0982 % / 0.3908 %
||T1||/||T2|| : 14.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950614 |
| 2 1 | 2 5 | 62 | | 0.231056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016617 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028798 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016266 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4074 %
Double Excitation Contribution (+/-): 0.1363 % / 0.4564 %
||T1||/||T2|| : 12.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.265614 |
| 2 1 | 2 5 | 62 | | 0.921463 |
| 2 1 | 3 5 | 63 | | -0.252016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023905 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.021296 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.015739 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.016137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.4124 % / 0.9538 %
||T1||/||T2|| : 8.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.951347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029895 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.026421 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024217 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.025021 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027017 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.026036 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.024127 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417460277 12.0205208822
2 0.6452059818 17.5569478645
3 0.6695597545 18.2196477309
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.568995641495434
@@ 3 2 -110.365535687398321
@@ 3 3 -110.341181914680490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9340 %
Double Excitation Contribution : 3.0660 %
||T1||/||T2|| : 5.6227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.980277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072290 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.094530 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.039374 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.036168 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.035250 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.036108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution : 2.1425 %
||T1||/||T2|| : 6.7582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.968434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.035850 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.030008 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.032583 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.037267 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.049384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9634 %
Double Excitation Contribution : 4.0366 %
||T1||/||T2|| : 4.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.955814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.062226 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.051833 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053403 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055218 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.061964 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.056791 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.046675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040183
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904484875 10.6246438073
2 0.5839924953 15.8912441654
3 0.6562015766 17.8561532196
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.620293181677525
@@ 3 2 -110.426749173863698
@@ 3 3 -110.354540092583633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5110 %
Double Excitation Contribution (+/-): 0.0982 % / 0.3908 %
||T1||/||T2|| : 14.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950614 |
| 3 1 | 2 5 | 62 | | 0.231056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016617 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028798 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015145 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4074 %
Double Excitation Contribution (+/-): 0.1363 % / 0.4564 %
||T1||/||T2|| : 12.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.265614 |
| 3 1 | 2 5 | 62 | | 0.921463 |
| 3 1 | 3 5 | 63 | | -0.252016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023905 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.021296 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.015739 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.016137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.4124 % / 0.9538 %
||T1||/||T2|| : 8.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.951347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029895 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.026421 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.026036 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027060 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024217 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.025021 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027017 |
| 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | 0.024127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8946159535 24.3437384310
2 0.8955903745 24.3702537742
3 0.9077412291 24.7008953489
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.116125715669426
@@ 4 2 -110.115151294704702
@@ 4 3 -110.103000440043431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5464 %
Double Excitation Contribution : 3.4536 %
||T1||/||T2|| : 5.2873
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 | 46 | | 0.673006 |
| 3 2 | 1 1 | 31 | | 0.673006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.045087 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.039079 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.045087 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7048 %
Double Excitation Contribution : 3.2952 %
||T1||/||T2|| : 5.4173
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 | 46 | | 0.672849 |
| 3 2 | 1 1 | 31 | | -0.672849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.044808 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.044808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9602 %
Double Excitation Contribution : 3.0398 %
||T1||/||T2|| : 5.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978227 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.079881 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.051518 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.041307 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.036697 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.047614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034870
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8574730037 23.3330273538
2 0.8956589047 24.3721185755
3 0.8980679745 24.4376727005
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.153268665451364
@@ 4 2 -110.115082764515435
@@ 4 3 -110.112673694677071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3564 %
Double Excitation Contribution (+/-): 0.1839 % / 0.4598 %
||T1||/||T2|| : 12.4246
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 | 46 | | 0.436143 |
| 3 2 | 1 1 | 31 | | 0.436143 |
| 4 1 | 1 5 | 25 | | 0.744965 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.016175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.3571 % / 0.8726 %
||T1||/||T2|| : 8.9623
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 | 46 | | -0.679689 |
| 3 2 | 1 1 | 31 | | 0.679689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.022622 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.022622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1215 %
Double Excitation Contribution (+/-): 0.2269 % / 0.6517 %
||T1||/||T2|| : 10.6219
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 | 46 | | -0.505889 |
| 3 2 | 1 1 | 31 | | -0.505889 |
| 4 1 | 1 5 | 25 | | 0.667150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | 0.004474 |
| 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | 0.003793 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.003822 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | -0.004474 |
| 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | -0.003793 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009180 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | 0.006224 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009180 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.003822 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.006224 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.003978 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005515 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.004211 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004378 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (+) 3343 | -0.004493 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | 0.004997 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.004776 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012107 |
| 1 2 3 1 | 23 1 1 5 | 104 61 | (+) 6584 | 0.004525 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.003824 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006874 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.009014 |
| 1 2 3 1 | 23 3 1 5 | 104 63 | (+) 6800 | -0.004336 |
| 1 2 3 1 | 22 5 1 5 | 103 65 | (+) 7015 | 0.004049 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (+) 8131 | -0.004493 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | -0.004997 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012107 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.003824 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006874 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.009014 |
| 3 1 1 2 | 5 1 5 1 | 65 76 | (+) 8165 | 0.004049 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.004776 |
| 3 1 1 2 | 1 2 5 1 | 61 77 | (+) 8269 | 0.004525 |
| 3 1 1 2 | 3 2 5 1 | 63 77 | (+) 8271 | -0.004336 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005515 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.003978 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004211 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004378 |
| 4 1 2 2 | 4 1 1 1 | 79 76 | (-) 8179 | -0.003841 |
| 1 1 3 2 | 22 10 1 1 | 103 85 | (-) 9175 | -0.003841 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008193 |
| 4 1 1 1 | 2 15 4 3 | 20 69 | (-) 15764 | 0.006294 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.005345 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005532 |
| 4 1 1 1 | 2 4 1 4 | 2 85 | (+) 16706 | 0.003842 |
| 4 1 1 1 | 2 4 1 4 | 2 85 | (-) 16706 | -0.003780 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.010938 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016860 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.004047 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.003874 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.003771 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.004343 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.006732 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008946 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004000 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004111 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.010981 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009843 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.010136 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005927 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004798 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.004380 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.009087 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.009803 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.011345 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.012639 |
| 4 1 1 1 | 3 18 3 5 | 15 126 | (-) 19179 | -0.004330 |
| 4 1 1 1 | 5 18 3 5 | 17 126 | (+) 19181 | 0.003842 |
| 4 1 1 1 | 5 18 3 5 | 17 126 | (-) 19181 | -0.003780 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.010981 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.010136 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.004798 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.004380 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.012159 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.011563 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004811 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.004462 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004433 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (+) 19529 | 0.003786 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005927 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008193 |
| 3 1 2 1 | 5 15 1 3 | 35 69 | (-) 15779 | 0.006294 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.005345 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.005532 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.010938 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016860 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.004047 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.003874 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.003771 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.004343 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006732 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008946 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.004000 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004111 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009843 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.012457 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.015027 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.008470 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.009152 |
| 2 1 3 1 | 9 14 1 3 | 54 68 | (-) 15738 | -0.005708 |
| 2 1 3 1 | 13 14 1 3 | 58 68 | (-) 15742 | 0.004506 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.009087 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.009803 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.011345 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.012639 |
| 2 1 3 1 | 15 3 1 4 | 60 84 | (-) 16704 | -0.004330 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.012159 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.011563 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004811 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.004462 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004433 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (+) 17054 | 0.003786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.003749
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -111.0107416691669613
Iter. 1: Coupled cluster CCSD energy : -111.0183501557802117
Iter. 2: Coupled cluster CCSD energy : -111.0222383403777258
Iter. 3: Coupled cluster CCSD energy : -111.0221338583625368
Iter. 4: Coupled cluster CCSD energy : -111.0221067709097724
Iter. 5: Coupled cluster CCSD energy : -111.0221120522294598
Iter. 6: Coupled cluster CCSD energy : -111.0221115080633325
Iter. 7: Coupled cluster CCSD energy : -111.0221114334941319
Iter. 8: Coupled cluster CCSD energy : -111.0221114425966249
CCSD energy converged to within 0.10D-07 is -111.022111442597
Final 2-norm of the CC vector function: 1.43740906D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6648970060
Total RSTAR energy: -111.0107416692
Total CCSD energy: -111.0221114426
+--------------------------------------------+
! 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: 27462
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 0.4641316108 12.6296635851
2 0.5591667537 15.2157013729
3 0.6872522174 18.7010841375
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.557979831811849
@@ 1 2 -110.462944688876149
@@ 1 3 -110.334859225170675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1854 %
Double Excitation Contribution : 3.8146 %
||T1||/||T2|| : 5.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.975850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.065489 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.088556 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.044191 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.044415 |
| 1 1 1 1 | 6 1 5 5 | 114 109 | 6550 | 0.039307 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.053129 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.053129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8122 %
Double Excitation Contribution : 3.1878 %
||T1||/||T2|| : 5.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.043812 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.117821 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.042429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9155 %
Double Excitation Contribution : 4.0845 %
||T1||/||T2|| : 4.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.963405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062309 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.063216 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.051977 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.043610 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.048984 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.043610 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.048984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040420
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.4377365657 11.9114178727
2 0.4915307496 13.3752320771
3 0.6484837453 17.6461403480
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.584374876869603
@@ 1 2 -110.530580693042936
@@ 1 3 -110.373627697268617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1797 %
Double Excitation Contribution (+/-): 0.1470 % / 0.6734 %
||T1||/||T2|| : 10.9955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.933839 |
| 1 1 | 2 5 | 110 | | -0.317791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.034438 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.020034 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019682 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024564 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3476 %
Double Excitation Contribution (+/-): 0.0914 % / 0.5610 %
||T1||/||T2|| : 12.3404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.320803 |
| 1 1 | 2 5 | 110 | | 0.934624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041012 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.3545 % / 0.8216 %
||T1||/||T2|| : 9.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.970277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025747 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.024106 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.025876 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.022390 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.024560 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.022390 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.024560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021690
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4378887149 11.9155580615
2 0.6436112263 17.5135523605
3 0.6746416635 18.3579335088
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.584222727726441
@@ 2 2 -110.378500216302939
@@ 2 3 -110.347469779123500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4591 %
Double Excitation Contribution : 4.5409 %
||T1||/||T2|| : 4.5850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.972619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082884 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.122552 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045738 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.045554 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.051494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9580 %
Double Excitation Contribution : 3.0420 %
||T1||/||T2|| : 5.6456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.965252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040739 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.037206 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.043406 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.062267 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.043720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7111 %
Double Excitation Contribution : 4.2889 %
||T1||/||T2|| : 4.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.953315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057075 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049793 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058027 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054557 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.046813 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051258 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.059553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041419
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3892753077 10.5927199624
2 0.5818355191 15.8325498572
3 0.6602640138 17.9666977599
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.632836134854244
@@ 2 2 -110.440275923496557
@@ 2 3 -110.361847428781431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2930 %
Double Excitation Contribution (+/-): 0.0931 % / 0.6139 %
||T1||/||T2|| : 11.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950927 |
| 2 1 | 2 5 | 62 | | 0.225793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022723 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.039557 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018953 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018343 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.017004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.1341 % / 0.7350 %
||T1||/||T2|| : 10.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.258775 |
| 2 1 | 2 5 | 62 | | 0.921907 |
| 2 1 | 3 5 | 63 | | -0.252441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032372 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.030918 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.019839 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020648 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.019031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6161 %
Double Excitation Contribution (+/-): 0.3450 % / 1.0389 %
||T1||/||T2|| : 8.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.946449 |
| 2 1 | 3 4 | 48 | | -0.207837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027614 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.025913 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025016 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025370 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.028495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023528
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4378887149 11.9155580615
2 0.6436112263 17.5135523605
3 0.6746416635 18.3579335088
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.584222727726441
@@ 3 2 -110.378500216302925
@@ 3 3 -110.347469779123500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4591 %
Double Excitation Contribution : 4.5409 %
||T1||/||T2|| : 4.5850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.972619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082884 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.122552 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045738 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.045554 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.051494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9580 %
Double Excitation Contribution : 3.0420 %
||T1||/||T2|| : 5.6456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.965252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040739 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.037206 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.043406 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.043720 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.062267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7111 %
Double Excitation Contribution : 4.2889 %
||T1||/||T2|| : 4.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.953315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.057075 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049793 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.046813 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051258 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058027 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054557 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.059553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041419
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3892753077 10.5927199624
2 0.5818355191 15.8325498572
3 0.6602640138 17.9666977599
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.632836134854244
@@ 3 2 -110.440275923496543
@@ 3 3 -110.361847428781417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2930 %
Double Excitation Contribution (+/-): 0.0931 % / 0.6139 %
||T1||/||T2|| : 11.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950927 |
| 3 1 | 2 5 | 62 | | 0.225793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022723 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.039557 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.017004 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018343 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.1341 % / 0.7350 %
||T1||/||T2|| : 10.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.258775 |
| 3 1 | 2 5 | 62 | | 0.921907 |
| 3 1 | 3 5 | 63 | | -0.252441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.032372 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.030918 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.019839 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020648 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.019031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6161 %
Double Excitation Contribution (+/-): 0.3450 % / 1.0389 %
||T1||/||T2|| : 8.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.946449 |
| 3 1 | 3 4 | 48 | | -0.207837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027614 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.025913 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025370 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025016 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.028495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023528
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8858621036 24.1055340575
2 0.8939829267 24.3265128962
3 0.8981008019 24.4385659803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.136249339020267
@@ 4 2 -110.128128515873698
@@ 4 3 -110.124010640678165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3273 %
Double Excitation Contribution : 10.6727 %
||T1||/||T2|| : 2.8930
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 | 46 | | 0.531466 |
| 3 2 | 1 1 | 31 | | 0.531466 |
| 4 1 | 1 5 | 25 | | -0.530945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.179799 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.102334 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.088196 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.102334 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.088196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.189026
Printed all double excitations greater than 0.065338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6370 %
Double Excitation Contribution : 4.3630 %
||T1||/||T2|| : 4.6819
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 | 46 | | 0.668111 |
| 3 2 | 1 1 | 31 | | -0.668111 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.048015 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.048015 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.052432 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.052432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3983 %
Double Excitation Contribution : 4.6017 %
||T1||/||T2|| : 4.5532
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 | 46 | | 0.364529 |
| 3 2 | 1 1 | 31 | | 0.364529 |
| 4 1 | 1 5 | 25 | | 0.822770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.077260 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.061306 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.056323 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.053774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042903
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8556059658 23.2822226674
2 0.8883703981 24.1737882229
3 0.8933942438 24.3104940196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.166505476807274
@@ 4 2 -110.133741044518473
@@ 4 3 -110.128717198776712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1900 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6377 %
||T1||/||T2|| : 11.0658
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 | 46 | | 0.414664 |
| 3 2 | 1 1 | 31 | | 0.414664 |
| 4 1 | 1 5 | 25 | | 0.769125 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.019889 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.026542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6001 %
Double Excitation Contribution (+/-): 0.3162 % / 2.0837 %
||T1||/||T2|| : 6.3772
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 | 46 | | -0.671775 |
| 3 2 | 1 1 | 31 | | 0.671775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071624 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.041884 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.034252 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.041884 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.034252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0933 %
||T1||/||T2|| : 8.7017
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 | 46 | | -0.522073 |
| 3 2 | 1 1 | 31 | | -0.522073 |
| 4 1 | 1 5 | 25 | | 0.633848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.025669 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.025669 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.024026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -111.0221114425966249
Iter. 1: Coupled cluster CC3 energy : -111.0300148103420383
Iter. 2: Coupled cluster CC3 energy : -111.0301586611438864
Iter. 3: Coupled cluster CC3 energy : -111.0302983553920484
Iter. 4: Coupled cluster CC3 energy : -111.0303121564538600
Iter. 5: Coupled cluster CC3 energy : -111.0303081163531544
Iter. 6: Coupled cluster CC3 energy : -111.0303085283697442
Iter. 7: Coupled cluster CC3 energy : -111.0303085670794729
Iter. 8: Coupled cluster CC3 energy : -111.0303085522433832
Iter. 9: Coupled cluster CC3 energy : -111.0303085532636800
CC3 energy converged to within 0.10D-07 is -111.030308553264
Final 2-norm of the CC vector function: 1.16139077D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6648970060
Total RSTAR energy: -111.0221114426
Total CC3 energy: -111.0303085533
+--------------------------------------------+
! 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: 27462
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= 0.687252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4630617730 12.6005518187
2 0.5577012639 15.1758233663
3 0.6856671834 18.6579531671
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.567246780240467
@@ 1 2 -110.472607289364802
@@ 1 3 -110.344641369886034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3926 %
Double Excitation Contribution : 4.6074 %
||T1||/||T2|| : 4.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.971860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075736 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096741 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046298 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048470 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059910 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195338
Printed all double excitations greater than 0.042930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4077 %
Double Excitation Contribution : 3.5923 %
||T1||/||T2|| : 5.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.969038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046193 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.124647 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6690 %
Double Excitation Contribution : 5.3310 %
||T1||/||T2|| : 4.2140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.956532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.076026 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.070436 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.067367 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.053947 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.055638 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.053947 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.055638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194596
Printed all double excitations greater than 0.046178
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= 0.685667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463061 12.600542
2 0.557701 15.175816
3 0.685664 18.657873
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.344644305517335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3926 %
Double Excitation Contribution : 4.6074 %
||T1||/||T2|| : 4.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.971860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075736 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096741 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046298 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048470 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059910 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195338
Printed all double excitations greater than 0.042930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4077 %
Double Excitation Contribution : 3.5923 %
||T1||/||T2|| : 5.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.969038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046193 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.124647 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6690 %
Double Excitation Contribution : 5.3310 %
||T1||/||T2|| : 4.2140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.956532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.076026 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.070436 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.067367 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.053947 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.055638 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.053947 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.055638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194596
Printed all double excitations greater than 0.046178
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= 0.557701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463108 12.601812
2 0.557735 15.176746
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.472573386603059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4264 %
Double Excitation Contribution : 4.5736 %
||T1||/||T2|| : 4.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075228 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096357 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046228 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048315 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059651 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4230 %
Double Excitation Contribution : 3.5770 %
||T1||/||T2|| : 5.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.969105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046094 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.124374 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037826
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463142 12.602743
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.567166254436131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4489 %
Double Excitation Contribution : 4.5511 %
||T1||/||T2|| : 4.5796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.074893 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096107 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046181 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.048219 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059471 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042667
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.648484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4373900704 11.9019892548
2 0.4919928208 13.3878056762
3 0.6482251631 17.6391039673
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.592918482882382
@@ 1 2 -110.538315732431457
@@ 1 3 -110.382083390179403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0227 %
Double Excitation Contribution (+/-): 0.1770 % / 0.8003 %
||T1||/||T2|| : 10.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.933561 |
| 1 1 | 2 5 | 110 | | -0.316165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038048 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022245 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020762 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027541 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2384 %
Double Excitation Contribution (+/-): 0.1095 % / 0.6521 %
||T1||/||T2|| : 11.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.309404 |
| 1 1 | 2 5 | 110 | | 0.937838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.045134 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.4820 % / 1.0571 %
||T1||/||T2|| : 7.9984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.968446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.029783 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.030880 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.032900 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027199 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.027671 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027199 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.027671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
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= 0.648225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437390 11.901985
2 0.491993 13.387801
3 0.648224 17.639084
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.382084114503087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0227 %
Double Excitation Contribution (+/-): 0.1770 % / 0.8003 %
||T1||/||T2|| : 10.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.933561 |
| 1 1 | 2 5 | 110 | | -0.316164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038048 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022245 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020762 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027541 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2384 %
Double Excitation Contribution (+/-): 0.1095 % / 0.6521 %
||T1||/||T2|| : 11.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.309404 |
| 1 1 | 2 5 | 110 | | 0.937839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.045134 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.4820 % / 1.0571 %
||T1||/||T2|| : 7.9984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.968446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.029783 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.030880 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.032900 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027199 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.027671 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027199 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.027671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
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= 0.491993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437420 11.902817
2 0.491974 13.387280
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.538335040144105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0296 %
Double Excitation Contribution (+/-): 0.1757 % / 0.7947 %
||T1||/||T2|| : 10.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.933603 |
| 1 1 | 2 5 | 110 | | -0.316163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.037848 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022141 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020722 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027416 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2435 %
Double Excitation Contribution (+/-): 0.1086 % / 0.6478 %
||T1||/||T2|| : 11.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.309849 |
| 1 1 | 2 5 | 110 | | 0.937723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044906 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017395
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437432 11.903121
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 -110.592876895510656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0316 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7931 %
||T1||/||T2|| : 10.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.933625 |
| 1 1 | 2 5 | 110 | | -0.316132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.037795 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022110 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.020710 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027380 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019681
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.674642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370238158 11.8920229613
2 0.6428088313 17.4917180819
3 0.6732951964 18.3212942747
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.593284737437713
@@ 2 2 -110.387499721970187
@@ 2 3 -110.357013356910016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7033 %
Double Excitation Contribution : 5.2967 %
||T1||/||T2|| : 4.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.968715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4215 %
Double Excitation Contribution : 3.5785 %
||T1||/||T2|| : 5.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.962905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.068758 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4107 %
Double Excitation Contribution : 5.5893 %
||T1||/||T2|| : 4.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.947170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069785 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061777 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.057508 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058411 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.075786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047283
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= 0.673295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437024 11.892025
2 0.642809 17.491734
3 0.673294 18.321256
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.357014748701701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7033 %
Double Excitation Contribution : 5.2967 %
||T1||/||T2|| : 4.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.968715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4215 %
Double Excitation Contribution : 3.5785 %
||T1||/||T2|| : 5.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.962905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.068758 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4107 %
Double Excitation Contribution : 5.5893 %
||T1||/||T2|| : 4.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.947169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069785 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061777 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.057508 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058411 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.075786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047283
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= 0.642809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437033 11.892272
2 0.642830 17.492292
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.387478638466789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7105 %
Double Excitation Contribution : 5.2895 %
||T1||/||T2|| : 4.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.968753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093836 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131582 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048312 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048150 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4256 %
Double Excitation Contribution : 3.5744 %
||T1||/||T2|| : 5.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.962927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046350 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040294 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046381 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.068715 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037812
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437083 11.893624
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.593225917303371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7580 %
Double Excitation Contribution : 5.2420 %
||T1||/||T2|| : 4.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.969004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093052 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131000 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048176 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048007 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194687
Printed all double excitations greater than 0.045791
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.660264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3894521251 10.5975314075
2 0.5813698618 15.8198786763
3 0.6592076859 17.9379536154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.640856428162806
@@ 2 2 -110.448938691509696
@@ 2 3 -110.371100867354059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7088 %
||T1||/||T2|| : 11.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950442 |
| 2 1 | 2 5 | 62 | | 0.225048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021100 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8684 %
||T1||/||T2|| : 9.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.258622 |
| 2 1 | 2 5 | 62 | | 0.921229 |
| 2 1 | 3 5 | 63 | | -0.252022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.021174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4600 % / 1.3531 %
||T1||/||T2|| : 7.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.944500 |
| 2 1 | 3 4 | 48 | | -0.207946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028393 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.028464 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028959 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.036248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.659208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389452 10.597518
2 0.581370 15.819873
3 0.659205 17.937873
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.371103834676688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7088 %
||T1||/||T2|| : 11.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950442 |
| 2 1 | 2 5 | 62 | | 0.225047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021100 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8684 %
||T1||/||T2|| : 9.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.258620 |
| 2 1 | 2 5 | 62 | | 0.921229 |
| 2 1 | 3 5 | 63 | | -0.252023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.021174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4600 % / 1.3531 %
||T1||/||T2|| : 7.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.944500 |
| 2 1 | 3 4 | 48 | | -0.207946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028393 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.028464 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028959 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.036248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.581370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389458 10.597691
2 0.581407 15.820880
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.448901879001710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.1084 % / 0.7069 %
||T1||/||T2|| : 11.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950465 |
| 2 1 | 2 5 | 62 | | 0.225030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025458 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042382 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021057 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018826 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9781 %
Double Excitation Contribution (+/-): 0.1559 % / 0.8660 %
||T1||/||T2|| : 9.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.258519 |
| 2 1 | 2 5 | 62 | | 0.921277 |
| 2 1 | 3 5 | 63 | | -0.252017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036869 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033446 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021348 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022153 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.021138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020218
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389478 10.598230
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.640830770760871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1907 %
Double Excitation Contribution (+/-): 0.1076 % / 0.7017 %
||T1||/||T2|| : 11.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950524 |
| 2 1 | 2 5 | 62 | | 0.224992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025276 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042204 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020948 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018811 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.674642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370238158 11.8920229613
2 0.6428088313 17.4917180819
3 0.6732951964 18.3212942747
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.593284737437727
@@ 3 2 -110.387499721970229
@@ 3 3 -110.357013356910016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7033 %
Double Excitation Contribution : 5.2967 %
||T1||/||T2|| : 4.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.968715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4215 %
Double Excitation Contribution : 3.5785 %
||T1||/||T2|| : 5.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.962905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048687 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.068758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4107 %
Double Excitation Contribution : 5.5893 %
||T1||/||T2|| : 4.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.947170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.057508 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058411 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069785 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061777 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.075786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047283
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= 0.673295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437024 11.892025
2 0.642809 17.491734
3 0.673294 18.321256
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.357014748701715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7033 %
Double Excitation Contribution : 5.2967 %
||T1||/||T2|| : 4.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.968715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093949 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131672 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048337 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048166 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4215 %
Double Excitation Contribution : 3.5785 %
||T1||/||T2|| : 5.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.962905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046404 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040314 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046396 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048687 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.068758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4107 %
Double Excitation Contribution : 5.5893 %
||T1||/||T2|| : 4.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.947169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070378 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.057041 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.057508 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058411 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069785 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061777 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.075786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047283
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= 0.642809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437033 11.892272
2 0.642830 17.492292
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.387478638466817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7105 %
Double Excitation Contribution : 5.2895 %
||T1||/||T2|| : 4.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.968753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093836 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131582 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048312 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048150 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4256 %
Double Excitation Contribution : 3.5744 %
||T1||/||T2|| : 5.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.962927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.046350 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.040294 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.046381 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048652 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.068715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037812
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437083 11.893624
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.593225917303371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7580 %
Double Excitation Contribution : 5.2420 %
||T1||/||T2|| : 4.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.969004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093052 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.131000 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048176 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.048007 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194687
Printed all double excitations greater than 0.045791
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.660264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3894521251 10.5975314075
2 0.5813698618 15.8198786763
3 0.6592076859 17.9379536154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.640856428162820
@@ 3 2 -110.448938691509738
@@ 3 3 -110.371100867354073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7088 %
||T1||/||T2|| : 11.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950442 |
| 3 1 | 2 5 | 62 | | 0.225048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018857 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8684 %
||T1||/||T2|| : 9.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.258622 |
| 3 1 | 2 5 | 62 | | 0.921229 |
| 3 1 | 3 5 | 63 | | -0.252022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.021174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4600 % / 1.3531 %
||T1||/||T2|| : 7.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.944500 |
| 3 1 | 3 4 | 48 | | -0.207946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.028464 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028959 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028393 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.036248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.659208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389452 10.597518
2 0.581370 15.819873
3 0.659205 17.937873
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.371103834676688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7088 %
||T1||/||T2|| : 11.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950442 |
| 3 1 | 2 5 | 62 | | 0.225047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025519 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042442 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018857 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018828 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8684 %
||T1||/||T2|| : 9.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.258620 |
| 3 1 | 2 5 | 62 | | 0.921229 |
| 3 1 | 3 5 | 63 | | -0.252023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036949 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033489 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021374 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022173 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.021174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4600 % / 1.3531 %
||T1||/||T2|| : 7.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.944500 |
| 3 1 | 3 4 | 48 | | -0.207946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.034112 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029702 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.028464 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.028959 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.028393 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.036248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
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= 0.581370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389458 10.597691
2 0.581407 15.820880
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.448901879001752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.1084 % / 0.7069 %
||T1||/||T2|| : 11.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950465 |
| 3 1 | 2 5 | 62 | | 0.225030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025458 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042382 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018817 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018826 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.021057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9781 %
Double Excitation Contribution (+/-): 0.1559 % / 0.8660 %
||T1||/||T2|| : 9.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.258519 |
| 3 1 | 2 5 | 62 | | 0.921277 |
| 3 1 | 3 5 | 63 | | -0.252017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036869 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033446 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021348 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022153 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.021138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020218
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389478 10.598230
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.640830770760871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1907 %
Double Excitation Contribution (+/-): 0.1076 % / 0.7017 %
||T1||/||T2|| : 11.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950524 |
| 3 1 | 2 5 | 62 | | 0.224992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025276 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042204 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018722 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018811 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.020948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017992
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.898101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8764838382 23.8503384739
2 0.8915333710 24.2598570933
3 0.8962746193 24.3888730234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.153824715107817
@@ 4 2 -110.138775182298119
@@ 4 3 -110.134033933964545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8455 %
Double Excitation Contribution : 19.1545 %
||T1||/||T2|| : 2.0544
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 | 46 | | 0.466250 |
| 3 2 | 1 1 | 31 | | 0.466250 |
| 4 1 | 1 5 | 25 | | -0.578903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.281795 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140942 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120642 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140942 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.179828
Printed all double excitations greater than 0.087532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2323 %
Double Excitation Contribution : 5.7677 %
||T1||/||T2|| : 4.0420
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 | 46 | | 0.663847 |
| 3 2 | 1 1 | 31 | | -0.663847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060931 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.060931 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.064603 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.064603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.194147
Printed all double excitations greater than 0.048032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7683 %
Double Excitation Contribution : 5.2317 %
||T1||/||T2|| : 4.2561
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 | 46 | | 0.447721 |
| 3 2 | 1 1 | 31 | | 0.447721 |
| 4 1 | 1 5 | 25 | | 0.727481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.078730 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.060184 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.052660 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.049950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194698
Printed all double excitations greater than 0.045746
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876490 23.850497
2 0.891534 24.259882
3 0.896274 24.388867
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.134034153404698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8461 %
Double Excitation Contribution : 19.1539 %
||T1||/||T2|| : 2.0545
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 | 46 | | 0.466295 |
| 3 2 | 1 1 | 31 | | 0.466295 |
| 4 1 | 1 5 | 25 | | -0.578832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.281788 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140940 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120639 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140940 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.179829
Printed all double excitations greater than 0.087530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2330 %
Double Excitation Contribution : 5.7670 %
||T1||/||T2|| : 4.0423
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 | 46 | | 0.663851 |
| 3 2 | 1 1 | 31 | | -0.663851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060928 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.060928 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.064595 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.064595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.194147
Printed all double excitations greater than 0.048029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7674 %
Double Excitation Contribution : 5.2326 %
||T1||/||T2|| : 4.2557
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 | 46 | | 0.447659 |
| 3 2 | 1 1 | 31 | | 0.447659 |
| 4 1 | 1 5 | 25 | | 0.727557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.078767 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.060188 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.052664 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.049955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876508 23.850990
2 0.891532 24.259809
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.138776956080534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8677 %
Double Excitation Contribution : 19.1323 %
||T1||/||T2|| : 2.0559
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 | 46 | | 0.466359 |
| 3 2 | 1 1 | 31 | | 0.466359 |
| 4 1 | 1 5 | 25 | | -0.578910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.281513 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140887 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120586 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140887 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.179853
Printed all double excitations greater than 0.087481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2330 %
Double Excitation Contribution : 5.7670 %
||T1||/||T2|| : 4.0423
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 | 46 | | 0.663851 |
| 3 2 | 1 1 | 31 | | -0.663851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060928 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.060928 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.064595 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.064595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.194147
Printed all double excitations greater than 0.048029
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876563 23.852492
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.153745589679332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9224 %
Double Excitation Contribution : 19.0776 %
||T1||/||T2|| : 2.0596
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 | 46 | | 0.466549 |
| 3 2 | 1 1 | 31 | | 0.466549 |
| 4 1 | 1 5 | 25 | | -0.579055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.280890 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.140696 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.120431 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.140696 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.120431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.179914
Printed all double excitations greater than 0.087356
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.893394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8552153717 23.2715940611
2 0.8815265108 23.9875565762
3 0.8916448043 24.2628893482
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.175093181581303
@@ 4 2 -110.148782042479809
@@ 4 3 -110.138663748978644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9996 %
Double Excitation Contribution (+/-): 0.2252 % / 0.7752 %
||T1||/||T2|| : 9.9477
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 | 46 | | 0.421400 |
| 3 2 | 1 1 | 31 | | 0.421400 |
| 4 1 | 1 5 | 25 | | 0.760469 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021882 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3520 %
Double Excitation Contribution (+/-): 0.4307 % / 4.2173 %
||T1||/||T2|| : 4.5293
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 | 46 | | -0.663858 |
| 3 2 | 1 1 | 31 | | 0.663858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.127205 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.062513 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.051444 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.062513 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.051444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3125 %
Double Excitation Contribution (+/-): 0.2732 % / 1.4143 %
||T1||/||T2|| : 7.6329
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 | 46 | | -0.516199 |
| 3 2 | 1 1 | 31 | | -0.516199 |
| 4 1 | 1 5 | 25 | | 0.642769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.032572 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.032572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025981
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855214 23.271548
2 0.881524 23.987488
3 0.891642 24.262825
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.138666129120523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9995 %
Double Excitation Contribution (+/-): 0.2252 % / 0.7752 %
||T1||/||T2|| : 9.9476
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 | 46 | | 0.421423 |
| 3 2 | 1 1 | 31 | | 0.421423 |
| 4 1 | 1 5 | 25 | | 0.760439 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021881 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3520 %
Double Excitation Contribution (+/-): 0.4307 % / 4.2173 %
||T1||/||T2|| : 4.5293
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 | 46 | | -0.663858 |
| 3 2 | 1 1 | 31 | | 0.663858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.127205 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.062513 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.051444 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.062513 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.051444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3126 %
Double Excitation Contribution (+/-): 0.2732 % / 1.4142 %
||T1||/||T2|| : 7.6329
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 | 46 | | -0.516179 |
| 3 2 | 1 1 | 31 | | -0.516179 |
| 4 1 | 1 5 | 25 | | 0.642804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.032571 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.032571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025980
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855204 23.271288
2 0.881558 23.988413
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.148750557705313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9995 %
Double Excitation Contribution (+/-): 0.2252 % / 0.7752 %
||T1||/||T2|| : 9.9476
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 | 46 | | 0.421423 |
| 3 2 | 1 1 | 31 | | 0.421423 |
| 4 1 | 1 5 | 25 | | 0.760439 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021881 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3659 %
Double Excitation Contribution (+/-): 0.4301 % / 4.2040 %
||T1||/||T2|| : 4.5364
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 | 46 | | -0.663904 |
| 3 2 | 1 1 | 31 | | 0.663904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.126883 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.062429 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.051365 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.062429 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.051365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043054
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855218 23.271657
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.175090866695882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.2247 % / 0.7739 %
||T1||/||T2|| : 9.9570
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 | 46 | | 0.421469 |
| 3 2 | 1 1 | 31 | | 0.421469 |
| 4 1 | 1 5 | 25 | | 0.760407 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.021864 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.027925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -110.6648970060
Total MP2 energy: -111.0094891112
Total CC2 energy: -111.0107416692
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4657071 | 12.67254 | 102210.903 | 97.23 |
| ^1A1 | 2 | 0.5639951 | 15.34709 | 123782.617 | 98.08 |
| ^1A1 | 3 | 0.6816906 | 18.54974 | 149613.789 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4381666 | 11.92312 | 96166.441 | 99.37 |
| ^3A1 | 2 | 0.4920772 | 13.39010 | 107998.463 | 99.53 |
| ^3A1 | 3 | 0.6455418 | 17.56608 | 141680.039 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4417460 | 12.02052 | 96952.046 | 96.93 |
| ^1B1 | 2 | 0.6452060 | 17.55695 | 141606.344 | 97.86 |
| ^1B1 | 3 | 0.6695598 | 18.21965 | 146951.379 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3904485 | 10.62464 | 85693.537 | 99.51 |
| ^3B1 | 2 | 0.5839925 | 15.89124 | 128171.536 | 99.41 |
| ^3B1 | 3 | 0.6562016 | 17.85615 | 144019.598 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4417460 | 12.02052 | 96952.046 | 96.93 |
| ^1B2 | 2 | 0.6452060 | 17.55695 | 141606.344 | 97.86 |
| ^1B2 | 3 | 0.6695598 | 18.21965 | 146951.379 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3904485 | 10.62464 | 85693.537 | 99.51 |
| ^3B2 | 2 | 0.5839925 | 15.89124 | 128171.536 | 99.41 |
| ^3B2 | 3 | 0.6562016 | 17.85615 | 144019.598 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8946160 | 24.34374 | 196345.505 | 96.55 |
| ^1A2 | 2 | 0.8955904 | 24.37025 | 196559.365 | 96.70 |
| ^1A2 | 3 | 0.9077412 | 24.70090 | 199226.170 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8574730 | 23.33303 | 188193.570 | 99.36 |
| ^3A2 | 2 | 0.8956589 | 24.37212 | 196574.406 | 98.77 |
| ^3A2 | 3 | 0.8980680 | 24.43767 | 197103.136 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.5450345255
2 ^1A1 -110.4467465615
3 ^1A1 -110.3290510808
1 ^3A1 -110.5725751179
2 ^3A1 -110.5186644584
3 ^3A1 -110.3651999070
1 ^1B1 -110.5689956415
2 ^1B1 -110.3655356874
3 ^1B1 -110.3411819147
1 ^3B1 -110.6202931817
2 ^3B1 -110.4267491739
3 ^3B1 -110.3545400926
1 ^1B2 -110.5689956415
2 ^1B2 -110.3655356874
3 ^1B2 -110.3411819147
1 ^3B2 -110.6202931817
2 ^3B2 -110.4267491739
3 ^3B2 -110.3545400926
1 ^1A2 -110.1161257157
2 ^1A2 -110.1151512947
3 ^1A2 -110.1030004400
1 ^3A2 -110.1532686655
2 ^3A2 -110.1150827645
3 ^3A2 -110.1126736947
Total SCF energy: -110.6648970060
Total RSTAR energy: -111.0107416692
Total CCSD energy: -111.0221114426
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4641316 | 12.62966 | 101865.113 | 96.19 |
| ^1A1 | 2 | 0.5591668 | 15.21570 | 122722.916 | 96.81 |
| ^1A1 | 3 | 0.6872522 | 18.70108 | 150834.426 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4377366 | 11.91142 | 96072.071 | 99.18 |
| ^3A1 | 2 | 0.4915307 | 13.37523 | 107878.529 | 99.35 |
| ^3A1 | 3 | 0.6484837 | 17.64614 | 142325.730 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4378887 | 11.91556 | 96105.463 | 95.46 |
| ^1B1 | 2 | 0.6436112 | 17.51355 | 141256.335 | 96.96 |
| ^1B1 | 3 | 0.6746417 | 18.35793 | 148066.729 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3892753 | 10.59272 | 85436.054 | 99.29 |
| ^3B1 | 2 | 0.5818355 | 15.83255 | 127698.135 | 99.13 |
| ^3B1 | 3 | 0.6602640 | 17.96670 | 144911.200 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4378887 | 11.91556 | 96105.463 | 95.46 |
| ^1B2 | 2 | 0.6436112 | 17.51355 | 141256.335 | 96.96 |
| ^1B2 | 3 | 0.6746417 | 18.35793 | 148066.729 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3892753 | 10.59272 | 85436.054 | 99.29 |
| ^3B2 | 2 | 0.5818355 | 15.83255 | 127698.135 | 99.13 |
| ^3B2 | 3 | 0.6602640 | 17.96670 | 144911.200 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8858621 | 24.10553 | 194424.257 | 89.33 |
| ^1A2 | 2 | 0.8939829 | 24.32651 | 196206.571 | 95.64 |
| ^1A2 | 3 | 0.8981008 | 24.43857 | 197110.341 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8556060 | 23.28222 | 187783.802 | 99.19 |
| ^3A2 | 2 | 0.8883704 | 24.17379 | 194974.764 | 97.60 |
| ^3A2 | 3 | 0.8933942 | 24.31049 | 196077.371 | 98.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.5579798318
2 ^1A1 -110.4629446889
3 ^1A1 -110.3348592252
1 ^3A1 -110.5843748769
2 ^3A1 -110.5305806930
3 ^3A1 -110.3736276973
1 ^1B1 -110.5842227277
2 ^1B1 -110.3785002163
3 ^1B1 -110.3474697791
1 ^3B1 -110.6328361349
2 ^3B1 -110.4402759235
3 ^3B1 -110.3618474288
1 ^1B2 -110.5842227277
2 ^1B2 -110.3785002163
3 ^1B2 -110.3474697791
1 ^3B2 -110.6328361349
2 ^3B2 -110.4402759235
3 ^3B2 -110.3618474288
1 ^1A2 -110.1362493390
2 ^1A2 -110.1281285159
3 ^1A2 -110.1240106407
1 ^3A2 -110.1665054768
2 ^3A2 -110.1337410445
3 ^3A2 -110.1287171988
Total SCF energy: -110.6648970060
Total RSTAR energy: -111.0221114426
Total CC3 energy: -111.0303085533
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4631423 | 12.60274 | 101647.984 | 95.45 |
| ^1A1 | 2 | 0.5577352 | 15.17675 | 122408.719 | 96.42 |
| ^1A1 | 3 | 0.6856642 | 18.65787 | 150485.907 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4374317 | 11.90312 | 96005.151 | 99.03 |
| ^3A1 | 2 | 0.4919735 | 13.38728 | 107975.704 | 99.24 |
| ^3A1 | 3 | 0.6482244 | 17.63908 | 142268.818 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4370826 | 11.89362 | 95928.550 | 94.76 |
| ^1B1 | 2 | 0.6428299 | 17.49229 | 141084.857 | 96.43 |
| ^1B1 | 3 | 0.6732938 | 18.32126 | 147770.908 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3894778 | 10.59823 | 85480.492 | 99.19 |
| ^3B1 | 2 | 0.5814067 | 15.82088 | 127604.014 | 98.98 |
| ^3B1 | 3 | 0.6592047 | 17.93787 | 144678.711 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4370826 | 11.89362 | 95928.550 | 94.76 |
| ^1B2 | 2 | 0.6428299 | 17.49229 | 141084.857 | 96.43 |
| ^1B2 | 3 | 0.6732938 | 18.32126 | 147770.908 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3894778 | 10.59823 | 85480.492 | 99.19 |
| ^3B2 | 2 | 0.5814067 | 15.82088 | 127604.014 | 98.98 |
| ^3B2 | 3 | 0.6592047 | 17.93787 | 144678.711 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8765630 | 23.85249 | 192383.332 | 80.92 |
| ^1A2 | 2 | 0.8915316 | 24.25981 | 195668.567 | 94.23 |
| ^1A2 | 3 | 0.8962744 | 24.38887 | 196709.492 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8552177 | 23.27166 | 187698.585 | 99.00 |
| ^3A2 | 2 | 0.8815580 | 23.98841 | 193479.614 | 95.37 |
| ^3A2 | 3 | 0.8916424 | 24.26282 | 195692.891 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.5671662544
2 ^1A1 -110.4725733866
3 ^1A1 -110.3446443055
1 ^3A1 -110.5928768955
2 ^3A1 -110.5383350401
3 ^3A1 -110.3820841145
1 ^1B1 -110.5932259173
2 ^1B1 -110.3874786385
3 ^1B1 -110.3570147487
1 ^3B1 -110.6408307708
2 ^3B1 -110.4489018790
3 ^3B1 -110.3711038347
1 ^1B2 -110.5932259173
2 ^1B2 -110.3874786385
3 ^1B2 -110.3570147487
1 ^3B2 -110.6408307708
2 ^3B2 -110.4489018790
3 ^3B2 -110.3711038347
1 ^1A2 -110.1537455897
2 ^1A2 -110.1387769561
3 ^1A2 -110.1340341534
1 ^3A2 -110.1750908667
2 ^3A2 -110.1487505577
3 ^3A2 -110.1386661291
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17139.660 1722.528
Date and time (Linux) : Wed Oct 9 15:09:56 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 45 minutes 41 seconds
Total wall time used in DALTON: 28 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 15:09:56 2019
Host name : nazare077.cluster
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