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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 16:47:25 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
9 : 0.00000000 0.00000000 0.40454534 Isotope 1
3 : 0.00000000 0.00000000 -1.09545466 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.228329 0.000000 1.000000 0.000000
IC 3.228329 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 156545.06 MHz ( 5.221781 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F 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 0.35454407 0.90116107 3.00594978
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 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.385978 -2.930256 -1.359953 -0.528216 -0.179379
-0.105418
Huckel EWMO eigenvalues for symmetry : 2
-0.745388 -0.114612
Huckel EWMO eigenvalues for symmetry : 3
-0.745388 -0.114612
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:25 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ 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 6 | 4 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 12 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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -105.556706175 3.15D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.933629
@ MULPOP Li 0.71; F -0.71;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.949300807 7.64D-01 -3.93D-01 4 1 1 0
Virial theorem: -V/T = 1.965496
@ MULPOP Li 0.23; F -0.23;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.003259262 3.36D-01 -5.40D-02 4 1 1 0
Virial theorem: -V/T = 1.959138
@ MULPOP Li 0.16; F -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.017348083 1.56D-01 -1.41D-02 4 1 1 0
Virial theorem: -V/T = 1.965491
@ MULPOP Li 0.08; F -0.08;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.022384954 6.18D-02 -5.04D-03 4 1 1 0
Virial theorem: -V/T = 1.965005
@ MULPOP Li 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 6 -106.023786935 1.68D-02 -1.40D-03 4 1 1 0
Virial theorem: -V/T = 1.965421
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 7 -106.023850713 3.49D-03 -6.38D-05 4 1 1 0
Virial theorem: -V/T = 1.965330
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 8 -106.023853373 1.37D-03 -2.66D-06 4 1 1 0
Virial theorem: -V/T = 1.965378
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 9 -106.023853597 1.60D-04 -2.24D-07 4 1 1 0
Virial theorem: -V/T = 1.965362
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 10 -106.023853602 3.17D-05 -4.87D-09 4 1 1 0
Virial theorem: -V/T = 1.965364
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 11 -106.023853602 5.96D-06 -1.28D-10 4 1 1 0
Virial theorem: -V/T = 1.965363
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 12 -106.023853602 1.15D-06 -4.15D-12 4 1 1 0
Virial theorem: -V/T = 1.965363
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 13 -106.023853602 3.64D-07 -1.42D-13 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -106.023853602092 3.64D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.19397337 -2.72047757 -1.34141493 -0.39039292 0.02536164
0.05502535 0.13216270 0.19793132 0.24272227 0.28175976
0.40545153 0.58331726 0.75366980 0.75393486 0.77806858
0.95331178 1.04492965 1.48221701 1.62975534 2.38109631
2.55937497 3.10702258 3.94825506 5.61658617
2 B1 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097
0.76335065 0.78556070 0.83492333 1.18471207 1.71314509
3.00608639 4.56682103 7.34165717 7.39655523 9.22270485
9.61072738
3 B2 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097
0.76335065 0.78556070 0.83492333 1.18471207 1.71314509
3.00608639 4.56682103 7.34165717 7.39655523 9.22270485
9.61072738
4 A2 0.24272227 0.75393486 0.77806858 2.55937497 7.31189627
9.08104032
E(LUMO) : 0.02536164 au (symmetry 1)
- E(HOMO) : -0.39039292 au (symmetry 1)
------------------------------------------
gap : 0.41575456 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.597 0.088
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.023853602092
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -124.023853602092
@ Final gradient norm: 0.000000363767
Date and time (Linux) : Wed Oct 9 16:47:26 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0014 -1.0460 0.1611 0.1014 0.0622 -0.0611 -0.1447
2 Li :s -0.0073 -0.9535 -1.3791 2.6267 -0.1579 -0.1412 -1.6958
3 Li :s -0.0015 0.3772 0.5616 -1.2479 0.1533 0.0673 1.0523
4 Li :s 0.0033 0.4892 0.7135 -1.3604 -1.5242 1.3270 3.0970
5 Li :pz -0.0030 -0.2647 -0.5692 2.6006 -0.6007 0.9897 1.3273
6 Li :pz 0.0019 0.1459 0.2912 -1.4257 0.2388 -1.1595 0.4253
7 Li :pz 0.0011 0.0995 0.2198 -0.9907 0.8271 0.7978 -1.1535
8 Li :dxx 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150
9 Li :dyy 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150
10 Li :dzz 0.0004 -0.0068 -0.0017 0.0781 0.0219 0.0146 -0.1336
11 Li :dxx 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039
12 Li :dyy 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039
13 Li :dzz 0.0006 0.0228 0.0262 -0.1011 0.1878 -0.2168 -0.5564
14 Li :fxxz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482
15 Li :fyyz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482
16 Li :fzzz -0.0001 -0.0026 0.0032 -0.0156 0.0258 0.0170 -0.0895
17 F :s -0.9939 0.0030 -0.0097 0.0322 -0.0024 0.0007 0.0015
18 F :s 0.0186 -0.3512 -0.9631 0.2978 -0.0009 -0.0338 -0.0024
19 F :s -0.0083 0.0101 -0.0029 0.0217 -0.0134 0.0235 0.0244
20 F :s 0.0029 0.1718 0.1016 -0.6212 0.2871 -0.4040 -0.6657
21 F :pz 0.0013 0.2462 -0.1607 -0.9813 0.1160 -0.0965 0.0914
22 F :pz -0.0001 -0.0696 0.0413 0.0235 -0.0141 0.0119 0.0496
23 F :pz -0.0010 -0.0431 0.0447 -0.0802 -0.1095 0.0743 0.4708
27 F :dxx -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225
28 F :dyy -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225
29 F :dzz -0.0030 -0.0126 -0.0164 0.0356 0.0011 0.0063 -0.0021
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1132 0.0000 -0.2637 -0.3271 0.2723 0.0900 -0.0000
2 Li :s 0.8638 0.0000 -1.7920 -0.4849 1.4505 0.8959 -0.0000
3 Li :s 0.2050 -0.0000 2.8585 3.8315 -1.0263 -5.1478 0.0000
4 Li :s -1.6035 -0.0000 2.0233 2.2414 -1.4830 -0.8077 0.0000
5 Li :pz -0.9296 0.0000 2.9665 1.6602 -1.6117 -1.0199 -0.0000
6 Li :pz 2.1603 0.0000 -2.6219 0.2793 2.5316 0.5596 0.0000
7 Li :pz -0.4242 -0.0000 -0.7111 -1.0141 0.1164 0.3657 0.0000
8 Li :dxx -0.0888 0.1357 -0.3112 -0.1578 -0.3947 0.5965 -0.6464
9 Li :dyy -0.0888 -0.1357 -0.3112 -0.1578 -0.3947 0.5965 0.6464
10 Li :dzz -0.0276 0.0000 0.0676 -0.2807 0.0082 0.8983 -0.0000
11 Li :dxx 0.4325 -0.5905 -0.1992 -1.0577 0.4653 0.4167 0.3931
12 Li :dyy 0.4325 0.5905 -0.1992 -1.0577 0.4653 0.4167 -0.3931
13 Li :dzz -0.1099 -0.0000 -1.1886 -1.0072 0.0132 0.7217 0.0000
14 Li :fxxz -0.0939 0.0114 -0.0060 -0.1283 -0.3452 -0.4099 -0.2267
15 Li :fyyz -0.0939 -0.0114 -0.0060 -0.1283 -0.3452 -0.4099 0.2267
16 Li :fzzz -0.1051 -0.0000 0.0165 -0.2731 -0.3242 0.4964 0.0000
17 F :s -0.0066 -0.0000 0.0014 0.0116 0.0154 -0.0184 0.0000
18 F :s -0.1308 0.0000 0.0809 0.0438 0.3314 -0.0209 0.0000
19 F :s -0.0909 -0.0000 -0.0194 0.0717 -0.2455 -0.0903 0.0000
20 F :s 0.5297 0.0000 -0.8371 -1.5066 1.6197 0.8562 -0.0000
21 F :pz -0.0736 -0.0000 0.2369 -0.1176 -0.0614 -0.0736 0.0000
22 F :pz 0.0210 0.0000 0.0525 0.0525 0.0653 0.0476 -0.0000
23 F :pz -0.0099 -0.0000 0.5166 0.9952 0.2243 -2.0039 0.0000
24 F :dxx -0.0072 0.0006 -0.0021 0.0060 -0.0245 -0.0059 -0.0096
25 F :dyy -0.0072 -0.0006 -0.0021 0.0060 -0.0245 -0.0059 0.0096
26 F :dzz -0.0101 -0.0000 0.0017 0.0069 -0.0197 -0.0081 -0.0000
27 F :dxx -0.0695 -0.0118 -0.0037 0.0761 -0.1973 -0.0863 0.0016
28 F :dyy -0.0695 0.0118 -0.0037 0.0761 -0.1973 -0.0863 -0.0016
29 F :dzz -0.0603 -0.0000 -0.0723 -0.0060 -0.1562 -0.0339 0.0000
32 F :fzzz -0.0037 0.0000 0.0078 0.0028 -0.0131 -0.0047 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 -0.0000
2 Li :px 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 0.0000
3 Li :px 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 0.0000
4 Li :dxz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000
5 Li :dxz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000
6 Li :fxxx 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041
7 Li :fxyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124
8 Li :fxzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 -0.0000
9 F :px -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000
10 F :px -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000
11 F :px 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000
13 F :dxz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000
16 F :fxzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000
Orbital 8 9 10 11
1 Li :px 1.5407 9.4963 15.8735 -15.9098
2 Li :px -2.0384 -4.2763 -9.1818 8.3584
3 Li :px -0.2414 -3.8391 -5.8658 6.1038
4 Li :dxz 1.9705 1.4512 3.2193 -2.2538
5 Li :dxz -0.7612 -0.4909 -0.2548 0.3529
6 Li :fxxx 0.2280 -0.3933 -0.0650 0.2596
7 Li :fxyy 0.2280 -0.3933 -0.0650 0.2596
8 Li :fxzz 0.5088 0.0521 0.9963 -0.2612
9 F :px -0.2066 -0.3746 0.0686 -0.5181
10 F :px -0.0101 -0.7382 1.3069 0.3782
11 F :px -1.2897 -0.8320 -6.1348 3.9949
12 F :dxz 0.0041 -0.0192 -0.0272 0.0072
13 F :dxz 0.0667 0.0265 -0.1525 -1.3064
14 F :fxxx 0.0041 0.0498 -0.0751 -0.0392
15 F :fxyy 0.0041 0.0498 -0.0751 -0.0392
16 F :fxzz -0.0050 0.0421 -0.0820 -0.0210
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 0.0000
2 Li :py 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 -0.0000
3 Li :py 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 -0.0000
4 Li :dyz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000
5 Li :dyz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000
6 Li :fxxy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124
7 Li :fyyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041
8 Li :fyzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 0.0000
9 F :py -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000
10 F :py -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000
11 F :py 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000
13 F :dyz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000
16 F :fyzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000
Orbital 8 9 10 11
1 Li :py 1.5407 9.4963 15.8735 -15.9098
2 Li :py -2.0384 -4.2763 -9.1818 8.3584
3 Li :py -0.2414 -3.8391 -5.8658 6.1038
4 Li :dyz 1.9705 1.4512 3.2193 -2.2538
5 Li :dyz -0.7612 -0.4909 -0.2548 0.3529
6 Li :fxxy 0.2280 -0.3933 -0.0650 0.2596
7 Li :fyyy 0.2280 -0.3933 -0.0650 0.2596
8 Li :fyzz 0.5088 0.0521 0.9963 -0.2612
9 F :py -0.2066 -0.3746 0.0686 -0.5181
10 F :py -0.0101 -0.7382 1.3069 0.3782
11 F :py -1.2897 -0.8320 -6.1348 3.9949
12 F :dyz 0.0041 -0.0192 -0.0272 0.0072
13 F :dyz 0.0667 0.0265 -0.1525 -1.3064
14 F :fxxy 0.0041 0.0498 -0.0751 -0.0392
15 F :fyyy 0.0041 0.0498 -0.0751 -0.0392
16 F :fyzz -0.0050 0.0421 -0.0820 -0.0210
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2714 -1.2928 -0.6508 -0.4993 0.0643 -0.1908
2 Li :dxy 1.1809 0.7863 0.4160 0.2211 -0.0425 0.0829
3 Li :fxyz -0.0227 -0.4533 0.8987 -0.3058 -0.0175 -0.1203
4 F :dxy -0.0012 -0.0191 0.0084 -0.0031 -0.0325 -1.1775
5 F :dxy 0.0235 0.0032 -0.0284 1.1079 0.0231 0.6788
6 F :fxyz -0.0014 0.0022 0.0014 -0.0154 1.0006 -0.0326
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:47:26 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -106.3473617770628010
Iter. 1: Coupled cluster CC2 energy : -106.3470319202775585
Iter. 2: Coupled cluster CC2 energy : -106.3515430065626219
Iter. 3: Coupled cluster CC2 energy : -106.3536151386059743
Iter. 4: Coupled cluster CC2 energy : -106.3541390595017617
Iter. 5: Coupled cluster CC2 energy : -106.3541413828515090
Iter. 6: Coupled cluster CC2 energy : -106.3543132639426432
Iter. 7: Coupled cluster CC2 energy : -106.3543459102733522
Iter. 8: Coupled cluster CC2 energy : -106.3543402452603743
Iter. 9: Coupled cluster CC2 energy : -106.3543401131241808
Iter. 10: Coupled cluster CC2 energy : -106.3543390428523026
Iter. 11: Coupled cluster CC2 energy : -106.3543385701223656
Iter. 12: Coupled cluster CC2 energy : -106.3543385964398453
Iter. 13: Coupled cluster CC2 energy : -106.3543384353162651
Iter. 14: Coupled cluster CC2 energy : -106.3543382650686340
Iter. 15: Coupled cluster CC2 energy : -106.3543382243757236
Iter. 16: Coupled cluster CC2 energy : -106.3543382448847439
Iter. 17: Coupled cluster CC2 energy : -106.3543382419349541
CC2 energy converged to within 0.10D-07 is -106.354338241935
Final 2-norm of the CC vector function: 1.47381655D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0238536021
Total MP2 energy: -106.3473617771
Total CC2 energy: -106.3543382419
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434227953 3.9027327875
2 0.2062408103 5.6120979276
3 0.2554745553 6.9518162792
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.210915446632185
@@ 1 2 -106.148097431681208
@@ 1 3 -106.098863686669176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7507 %
Double Excitation Contribution : 9.2493 %
||T1||/||T2|| : 3.1324
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 | 85 | | 0.798352 |
| 1 1 | 2 4 | 86 | | -0.214979 |
| 1 1 | 3 4 | 87 | | 0.421424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.113616 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.083430 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.140423 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.190526
Printed all double excitations greater than 0.060825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2354 %
Double Excitation Contribution : 8.7646 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.866098 |
| 1 1 | 3 4 | 87 | | 0.234136 |
| 1 1 | 4 4 | 88 | | 0.257949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.108885 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.078134 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.064949 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.110663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.191034
Printed all double excitations greater than 0.059210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5407 %
Double Excitation Contribution : 8.4593 %
||T1||/||T2|| : 3.2896
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 | 85 | | -0.481932 |
| 1 1 | 3 4 | 87 | | 0.765909 |
| 1 1 | 4 4 | 88 | | -0.208111 |
| 1 1 | 7 4 | 91 | | -0.191804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.091784 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.072691 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.072379 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.085874 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.073688 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.064395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191354
Printed all double excitations greater than 0.058170
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273909592 3.4664843364
2 0.2040229139 5.5517458986
3 0.2507839659 6.8241788511
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.226947282706888
@@ 1 2 -106.150315328003217
@@ 1 3 -106.103554275988088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3452 %
Double Excitation Contribution (+/-): 0.4833 % / 1.1714 %
||T1||/||T2|| : 7.7092
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 | 85 | | 0.776823 |
| 1 1 | 2 4 | 86 | | -0.264109 |
| 1 1 | 3 4 | 87 | | 0.481316 |
| 1 1 | 4 4 | 88 | | -0.201166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1873 %
Double Excitation Contribution (+/-): 0.6118 % / 2.2009 %
||T1||/||T2|| : 5.8782
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 | 85 | | 0.203329 |
| 1 1 | 2 4 | 86 | | 0.866992 |
| 1 1 | 3 4 | 87 | | 0.260242 |
| 1 1 | 4 4 | 88 | | 0.263055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.069673 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.052325 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.045698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8763 %
Double Excitation Contribution (+/-): 0.6381 % / 2.4856 %
||T1||/||T2|| : 5.5690
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 | 85 | | -0.557251 |
| 1 1 | 3 4 | 87 | | 0.751594 |
| 1 1 | 7 4 | 91 | | -0.220135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.089244 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035348
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005065400 5.4560604973
2 0.2847795898 7.7492468319
3 0.3485043935 9.4832869515
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.153831701908189
@@ 2 2 -106.069558652182977
@@ 2 3 -106.005833848393550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5574 %
Double Excitation Contribution : 9.4426 %
||T1||/||T2|| : 3.0968
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 | | 0.853948 |
| 2 1 | 2 4 | 47 | | 0.401632 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.133447 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.078154 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.096022 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.096048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190323
Printed all double excitations greater than 0.061458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5179 %
Double Excitation Contribution : 9.4821 %
||T1||/||T2|| : 3.0897
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 | | -0.396658 |
| 2 1 | 2 4 | 47 | | 0.833611 |
| 2 1 | 4 4 | 49 | | -0.208819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.123518 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066387 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.102542 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.083607 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.067674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190282
Printed all double excitations greater than 0.061586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4924 %
Double Excitation Contribution : 8.5076 %
||T1||/||T2|| : 3.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.945122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.064957 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.123171 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.077733 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.089210 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.106385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058336
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2000396370 5.4433554183
2 0.2836198632 7.7176890661
3 0.3475481281 9.4572656443
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.154298604983296
@@ 2 2 -106.070718378772952
@@ 2 3 -106.006790113868149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0764 %
Double Excitation Contribution (+/-): 0.5972 % / 2.3264 %
||T1||/||T2|| : 5.7623
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 | | 0.877826 |
| 2 1 | 2 4 | 47 | | 0.424313 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.064078 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.037579 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.048239 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.049901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0601 %
Double Excitation Contribution (+/-): 0.5996 % / 2.3403 %
||T1||/||T2|| : 5.7459
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 | | -0.419657 |
| 2 1 | 2 4 | 47 | | 0.856699 |
| 2 1 | 4 4 | 49 | | -0.230882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.057834 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.043165 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043494 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.037919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3857 %
Double Excitation Contribution (+/-): 0.5573 % / 2.0570 %
||T1||/||T2|| : 6.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.975141 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.060026 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.035763 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.045406 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.048787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.032337
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005065400 5.4560604973
2 0.2847795898 7.7492468319
3 0.3485043935 9.4832869515
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.153831701908189
@@ 3 2 -106.069558652182991
@@ 3 3 -106.005833848393564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5574 %
Double Excitation Contribution : 9.4426 %
||T1||/||T2|| : 3.0968
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 | | 0.853948 |
| 3 1 | 2 4 | 47 | | 0.401632 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.133447 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.078154 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.096022 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.096048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190323
Printed all double excitations greater than 0.061458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5179 %
Double Excitation Contribution : 9.4821 %
||T1||/||T2|| : 3.0897
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 | | -0.396658 |
| 3 1 | 2 4 | 47 | | 0.833611 |
| 3 1 | 4 4 | 49 | | -0.208819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.123518 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066387 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.102542 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.083607 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.067674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190282
Printed all double excitations greater than 0.061586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4924 %
Double Excitation Contribution : 8.5076 %
||T1||/||T2|| : 3.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.945122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.064957 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.123171 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.077733 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.089210 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.106385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058336
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2000396370 5.4433554183
2 0.2836198632 7.7176890661
3 0.3475481281 9.4572656443
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.154298604983296
@@ 3 2 -106.070718378772966
@@ 3 3 -106.006790113868149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0764 %
Double Excitation Contribution (+/-): 0.5972 % / 2.3264 %
||T1||/||T2|| : 5.7623
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 | | 0.877826 |
| 3 1 | 2 4 | 47 | | 0.424313 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.064078 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.037579 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.048239 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.049901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0601 %
Double Excitation Contribution (+/-): 0.5996 % / 2.3403 %
||T1||/||T2|| : 5.7459
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 | | -0.419657 |
| 3 1 | 2 4 | 47 | | 0.856699 |
| 3 1 | 4 4 | 49 | | -0.230882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.057834 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.043165 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043494 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.037919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3857 %
Double Excitation Contribution (+/-): 0.5573 % / 2.0570 %
||T1||/||T2|| : 6.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.975141 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.060026 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.035763 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.045406 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.048787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.032337
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 40
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 0.3394263632 9.2362611795
2 0.4699224434 12.7872401576
3 0.4712943677 12.8245721148
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.014911878755157
@@ 4 2 -105.884415798486387
@@ 4 3 -105.883043874260707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2512 %
Double Excitation Contribution : 8.7488 %
||T1||/||T2|| : 3.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.949922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.062835 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.132299 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.077206 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.101211 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.095703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6970 %
Double Excitation Contribution : 9.3030 %
||T1||/||T2|| : 3.1224
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 | 40 | | 0.611866 |
| 2 3 | 2 1 | 41 | | 0.267110 |
| 3 2 | 1 1 | 25 | | 0.611866 |
| 3 2 | 2 1 | 26 | | 0.267110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.085751 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.066254 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.063195 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.085751 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.066254 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.063195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190470
Printed all double excitations greater than 0.061002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7627 %
Double Excitation Contribution : 9.2373 %
||T1||/||T2|| : 3.1346
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 | 40 | | 0.614659 |
| 2 3 | 2 1 | 41 | | 0.262024 |
| 3 2 | 1 1 | 25 | | -0.614659 |
| 3 2 | 2 1 | 26 | | -0.262024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.086334 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.066669 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.063595 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.086334 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.066669 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.063595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190539
Printed all double excitations greater than 0.060786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 40
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 0.3405669667 9.2672985792
2 0.4685324724 12.7494171213
3 0.4712301931 12.8228258371
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.013771275267757
@@ 4 2 -105.885805769535722
@@ 4 3 -105.883108048787307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1801 %
Double Excitation Contribution (+/-): 0.6060 % / 2.2139 %
||T1||/||T2|| : 5.8705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.980389 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064578 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.037526 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.050063 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.050033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1758 %
Double Excitation Contribution (+/-): 1.4553 % / 2.3689 %
||T1||/||T2|| : 5.0149
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 | 40 | | 0.622627 |
| 2 3 | 2 1 | 41 | | 0.286674 |
| 3 2 | 1 1 | 25 | | 0.622627 |
| 3 2 | 2 1 | 26 | | 0.286674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.043477 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.043477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0626 %
Double Excitation Contribution (+/-): 1.4972 % / 2.4402 %
||T1||/||T2|| : 4.9394
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 | 40 | | 0.632091 |
| 2 3 | 2 1 | 41 | | 0.269923 |
| 3 2 | 1 1 | 25 | | -0.632091 |
| 3 2 | 2 1 | 26 | | -0.269923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.044383 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039686
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.3543382419349541
Iter. 1: Coupled cluster CCSD energy : -106.3428371138486597
Iter. 2: Coupled cluster CCSD energy : -106.3463454131334203
Iter. 3: Coupled cluster CCSD energy : -106.3486904693245805
Iter. 4: Coupled cluster CCSD energy : -106.3482754307481599
Iter. 5: Coupled cluster CCSD energy : -106.3479254094702213
Iter. 6: Coupled cluster CCSD energy : -106.3478523557725026
Iter. 7: Coupled cluster CCSD energy : -106.3478309135455930
Iter. 8: Coupled cluster CCSD energy : -106.3478303312241735
Iter. 9: Coupled cluster CCSD energy : -106.3478367700699039
Iter. 10: Coupled cluster CCSD energy : -106.3478354398123855
Iter. 11: Coupled cluster CCSD energy : -106.3478358341118337
Iter. 12: Coupled cluster CCSD energy : -106.3478361426154919
Iter. 13: Coupled cluster CCSD energy : -106.3478358107747681
Iter. 14: Coupled cluster CCSD energy : -106.3478356455551506
Iter. 15: Coupled cluster CCSD energy : -106.3478356005333438
Iter. 16: Coupled cluster CCSD energy : -106.3478356377093945
Iter. 17: Coupled cluster CCSD energy : -106.3478356372422411
CCSD energy converged to within 0.10D-07 is -106.347835637242
Final 2-norm of the CC vector function: 1.51346779D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.3543382419
Total CCSD energy: -106.3478356372
+--------------------------------------------+
! 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: 20710
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 0.1665022946 4.5307579115
2 0.2357782065 6.4158513661
3 0.2873417024 7.8189654642
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.181333342594598
@@ 1 2 -106.112057430715268
@@ 1 3 -106.060493934818922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9115 %
Double Excitation Contribution : 6.0885 %
||T1||/||T2|| : 3.9274
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 | 85 | | 0.771049 |
| 1 1 | 2 4 | 86 | | -0.254585 |
| 1 1 | 3 4 | 87 | | 0.449785 |
| 1 1 | 4 4 | 88 | | -0.215035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.064721 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.059056 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.099136 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.062065 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.052835 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.050700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193816
Printed all double excitations greater than 0.049350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7275 %
Double Excitation Contribution : 5.2725 %
||T1||/||T2|| : 4.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.849413 |
| 1 1 | 3 4 | 87 | | 0.280149 |
| 1 1 | 4 4 | 88 | | 0.277190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.057069 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.045983 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.084973 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.194656
Printed all double excitations greater than 0.045924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9648 %
Double Excitation Contribution : 5.0352 %
||T1||/||T2|| : 4.3428
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 | 85 | | -0.553791 |
| 1 1 | 3 4 | 87 | | 0.724634 |
| 1 1 | 4 4 | 88 | | -0.247228 |
| 1 1 | 7 4 | 91 | | -0.203522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.046971 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.054112 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.055658 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.054951 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.057273 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.049841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044879
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.1378743649 3.7517523166
2 0.2292588351 6.2384502444
3 0.2819601947 7.6725271913
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.209961272319688
@@ 1 2 -106.118576802181721
@@ 1 3 -106.065875442492498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8500 %
Double Excitation Contribution (+/-): 0.2772 % / 0.8728 %
||T1||/||T2|| : 9.2712
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 | 85 | | 0.739014 |
| 1 1 | 2 4 | 86 | | -0.284690 |
| 1 1 | 3 4 | 87 | | 0.507535 |
| 1 1 | 4 4 | 88 | | -0.225674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.026050 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4216 %
Double Excitation Contribution (+/-): 0.2943 % / 1.2841 %
||T1||/||T2|| : 7.8964
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 | 85 | | 0.199014 |
| 1 1 | 2 4 | 86 | | 0.830003 |
| 1 1 | 3 4 | 87 | | 0.324577 |
| 1 1 | 4 4 | 88 | | 0.285546 |
| 1 1 | 6 4 | 90 | | -0.237028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.037490 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.036006 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.030451 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.028406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3419 %
Double Excitation Contribution (+/-): 0.2940 % / 1.3641 %
||T1||/||T2|| : 7.7013
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 | 85 | | -0.628267 |
| 1 1 | 3 4 | 87 | | 0.689596 |
| 1 1 | 4 4 | 88 | | -0.217079 |
| 1 1 | 7 4 | 91 | | -0.229013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.051716 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.026872 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.028409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025753
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2286040823 6.2206335157
2 0.3140369344 8.5453796769
3 0.3721969069 10.1279930355
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.119231554931929
@@ 2 2 -106.033798702883743
@@ 2 3 -105.975638730338389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5787 %
Double Excitation Contribution : 5.4213 %
||T1||/||T2|| : 4.1768
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 | | 0.833734 |
| 2 1 | 2 4 | 47 | | 0.471224 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.069385 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.061756 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.070456 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.057002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5706 %
Double Excitation Contribution : 5.4294 %
||T1||/||T2|| : 4.1735
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 | | -0.482351 |
| 2 1 | 2 4 | 47 | | 0.804898 |
| 2 1 | 4 4 | 49 | | -0.237170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068291 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.065329 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.064513 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.053166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194495
Printed all double excitations greater than 0.046602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5777 %
Double Excitation Contribution : 5.4223 %
||T1||/||T2|| : 4.1764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.957678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.067850 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.076097 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.052369 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.065645 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.085502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194502
Printed all double excitations greater than 0.046572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2259107249 6.1473435332
2 0.3111735880 8.4674640584
3 0.3690753539 10.0430512561
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.121924912311812
@@ 2 2 -106.036662049267917
@@ 2 3 -105.978760283391679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3850 %
Double Excitation Contribution (+/-): 0.2800 % / 1.3350 %
||T1||/||T2|| : 7.8051
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 | | 0.833169 |
| 2 1 | 2 4 | 47 | | 0.502299 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.033433 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.030202 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.035216 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.028506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3681 %
Double Excitation Contribution (+/-): 0.2858 % / 1.3461 %
||T1||/||T2|| : 7.7638
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 | | -0.517861 |
| 2 1 | 2 4 | 47 | | 0.800384 |
| 2 1 | 4 4 | 49 | | -0.256802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.032091 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.028915 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.032191 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.026668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3962 %
Double Excitation Contribution (+/-): 0.2804 % / 1.3234 %
||T1||/||T2|| : 7.8328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.033111 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.037543 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.033304 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.040164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025328
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2286040823 6.2206335157
2 0.3140369344 8.5453796769
3 0.3721969069 10.1279930355
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.119231554931929
@@ 3 2 -106.033798702883729
@@ 3 3 -105.975638730338403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5787 %
Double Excitation Contribution : 5.4213 %
||T1||/||T2|| : 4.1768
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 | | 0.833734 |
| 3 1 | 2 4 | 47 | | 0.471224 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.069385 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.061756 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.070456 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.057002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5706 %
Double Excitation Contribution : 5.4294 %
||T1||/||T2|| : 4.1735
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 | | -0.482351 |
| 3 1 | 2 4 | 47 | | 0.804898 |
| 3 1 | 4 4 | 49 | | -0.237170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068291 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.065329 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.064513 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.053166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194495
Printed all double excitations greater than 0.046602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5777 %
Double Excitation Contribution : 5.4223 %
||T1||/||T2|| : 4.1764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.957678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.067850 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.076097 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.052369 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.065645 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.085502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194502
Printed all double excitations greater than 0.046572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2259107249 6.1473435332
2 0.3111735880 8.4674640584
3 0.3690753539 10.0430512561
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.121924912311812
@@ 3 2 -106.036662049267917
@@ 3 3 -105.978760283391679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3850 %
Double Excitation Contribution (+/-): 0.2800 % / 1.3350 %
||T1||/||T2|| : 7.8051
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 | | 0.833169 |
| 3 1 | 2 4 | 47 | | 0.502299 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.033433 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.030202 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.035216 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.028506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3681 %
Double Excitation Contribution (+/-): 0.2858 % / 1.3461 %
||T1||/||T2|| : 7.7638
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 | | -0.517861 |
| 3 1 | 2 4 | 47 | | 0.800384 |
| 3 1 | 4 4 | 49 | | -0.256802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.032091 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.028915 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.032191 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.026668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3962 %
Double Excitation Contribution (+/-): 0.2804 % / 1.3234 %
||T1||/||T2|| : 7.8328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.974752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.033111 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.037543 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.033304 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.040164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025328
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.3653183778 9.9408187364
2 0.5120846744 13.9345328222
3 0.5138716130 13.9831578953
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.982517259474136
@@ 4 2 -105.835750962877171
@@ 4 3 -105.833964024266805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6435 %
Double Excitation Contribution : 5.3565 %
||T1||/||T2|| : 4.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.965865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.047389 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.065220 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.078333 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.050538 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.070706 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.079050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1651 %
Double Excitation Contribution : 4.8349 %
||T1||/||T2|| : 4.4365
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 | 40 | | 0.588924 |
| 2 3 | 2 1 | 41 | | 0.332879 |
| 3 2 | 1 1 | 25 | | 0.588924 |
| 3 2 | 2 1 | 26 | | 0.332879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.010780 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.010780 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013836 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013748 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013748 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013836 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.009527 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009092 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014167 |
| 4 1 1 1 | 2 9 4 3 | 20 65 | 12312 | 0.009512 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.010065 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.012670 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.011563 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.026008 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.018953 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.033798 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.017970 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033823 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.016858 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008875 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.021800 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.012667 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.021490 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019510 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | 0.015551 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.013735 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.016518 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015227 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.038749 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.024527 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.035455 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013619 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.039014 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.024886 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.030325 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018976 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016702 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.017970 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.033823 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.016858 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008875 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.009010 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.013735 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.016518 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015227 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.038749 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.024527 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.035455 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.010032 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.021588 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.015688 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.027009 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015009 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026107 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.013624 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015891 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.010292 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.009010 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009527 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009092 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.010032 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.021588 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.015688 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.027009 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.015706 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.010236 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.019787 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009097 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019252 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013619 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.039014 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.024886 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.030325 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018976 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.016702 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.015706 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.010236 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.019787 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009097 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019252 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014167 |
| 2 1 3 1 | 5 20 1 4 | 44 104 | 14442 | 0.009512 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.010065 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012670 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.015009 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026107 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.013624 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011563 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.026008 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.018953 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.033798 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.021800 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.012667 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.021490 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019510 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | 0.015551 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015891 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.010292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.008795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2975 %
Double Excitation Contribution : 4.7025 %
||T1||/||T2|| : 4.5017
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 | 40 | | 0.592445 |
| 2 3 | 2 1 | 41 | | 0.328510 |
| 3 2 | 1 1 | 25 | | -0.592445 |
| 3 2 | 2 1 | 26 | | -0.328510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.010843 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.010843 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013949 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013949 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013949 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013949 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009521 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009136 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014210 |
| 4 1 1 1 | 2 9 4 3 | 20 65 | 12312 | -0.009564 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010121 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.012725 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.009934 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.025169 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.018756 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.033664 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.018003 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033885 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.016912 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008896 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.021602 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.012521 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.021331 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019242 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | -0.015435 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.013049 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.016051 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015158 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.038999 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.024677 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.035696 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013709 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.039251 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.025054 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.030491 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019088 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016793 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.018003 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.033885 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.016912 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008896 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.008877 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.013049 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.016051 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015158 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.038999 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.024677 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.035696 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.009934 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.021502 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.015677 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.027082 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015063 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026295 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.013726 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015655 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.010158 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.008877 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009521 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009136 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.009934 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.021502 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.015677 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.027082 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.013049 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.009311 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.018761 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.008787 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018703 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.013709 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.039251 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.025054 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.030491 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019088 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.016793 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.013049 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.009311 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.018761 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.008787 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.018703 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014210 |
| 2 1 3 1 | 5 20 1 4 | 44 104 | 14442 | 0.009564 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.010121 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012725 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.015063 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026295 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.013726 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.009934 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.025169 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.018756 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.033664 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.021602 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.012521 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.021331 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019242 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | 0.015435 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015655 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.010158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.008674
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.3654378677 9.9440702240
2 0.5087693479 13.8443182011
3 0.5135146743 13.9734451011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.982397769499514
@@ 4 2 -105.839066289300064
@@ 4 3 -105.834320962895134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3370 %
Double Excitation Contribution (+/-): 0.2993 % / 1.3638 %
||T1||/||T2|| : 7.6897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.984638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.033121 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.038975 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.035407 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.040221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2981 %
Double Excitation Contribution (+/-): 0.5184 % / 1.1835 %
||T1||/||T2|| : 7.5999
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 | 40 | | 0.583225 |
| 2 3 | 2 1 | 41 | | 0.355328 |
| 3 2 | 1 1 | 25 | | 0.583225 |
| 3 2 | 2 1 | 26 | | 0.355328 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.005326 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005326 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006776 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006859 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006859 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006776 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005608 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006997 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006267 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.012294 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.009183 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.016552 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008851 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016732 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.008348 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008855 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.012048 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.007001 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.009039 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.011763 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008938 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010518 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.006611 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.008418 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005416 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005705 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008161 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006714 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008016 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.016194 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.019373 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010294 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012254 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.014680 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.017692 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.005339 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006860 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.016837 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019340 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.009890 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.012388 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.012979 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015028 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007325 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009405 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007108 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008272 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008851 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016732 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.008348 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006641 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005416 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008161 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008016 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.016194 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.019373 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010294 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.012254 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.014680 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.017692 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006641 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.009959 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.005969 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.007518 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010630 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.013139 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006318 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007372 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010619 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012882 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.005754 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.006733 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007295 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008538 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.005530 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.009959 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.007518 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.013139 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.006855 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010041 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010245 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.005339 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006860 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016837 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019340 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.009890 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.012388 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012979 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015028 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007325 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009405 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007108 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.008272 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006855 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010041 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010245 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005608 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006997 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006267 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007372 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012882 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.006733 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.012294 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.009183 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.016552 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008855 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.012048 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.007001 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.009039 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.011763 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008938 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010518 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.006611 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.008418 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007295 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008538 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.005530 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.005969 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006318 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010619 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006714 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.010630 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005705 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.005754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.005218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2464 %
Double Excitation Contribution (+/-): 0.5301 % / 1.2235 %
||T1||/||T2|| : 7.4851
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 | 40 | | 0.600167 |
| 2 3 | 2 1 | 41 | | 0.335301 |
| 3 2 | 1 1 | 25 | | -0.600167 |
| 3 2 | 2 1 | 26 | | -0.335301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.005509 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005509 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007004 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007004 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007004 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007004 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005784 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007211 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006446 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.005822 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013160 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.009616 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017187 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009146 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017262 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.008608 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.008259 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.011288 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.006534 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008518 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.011040 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008343 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009834 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.006251 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.007911 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.005334 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005777 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007821 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006707 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007456 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.016667 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.019886 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010604 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012586 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.015103 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.018141 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.005521 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007020 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017329 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019891 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.010164 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.012703 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013348 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015456 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007537 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009675 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007313 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008511 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009146 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017262 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.008608 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.007104 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005334 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007821 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007456 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.016667 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019886 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.010604 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012586 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.015103 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.018141 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007104 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010358 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.006323 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.007795 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011208 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013538 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006683 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007603 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011116 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013201 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.006013 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.006908 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006825 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008016 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010358 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.007795 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.013538 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007684 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009852 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009781 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005521 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007020 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017329 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019891 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.010164 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.012703 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013348 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.015456 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007537 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009675 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007313 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.008511 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.007684 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009852 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009781 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005784 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007211 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006446 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007603 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013201 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.006908 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005822 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.013160 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.009616 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.017187 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008259 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011288 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.006534 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008518 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.011040 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008343 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009834 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.006251 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.007911 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006825 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008016 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.006323 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006683 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011116 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006707 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011208 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005777 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.006013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.005297
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.3478356372422411
Iter. 1: Coupled cluster CC3 energy : -106.3582377590600885
Iter. 2: Coupled cluster CC3 energy : -106.3573727137259652
Iter. 3: Coupled cluster CC3 energy : -106.3575362400688391
Iter. 4: Coupled cluster CC3 energy : -106.3576506203462486
Iter. 5: Coupled cluster CC3 energy : -106.3576802395166823
Iter. 6: Coupled cluster CC3 energy : -106.3576771797741571
Iter. 7: Coupled cluster CC3 energy : -106.3576852450261612
Iter. 8: Coupled cluster CC3 energy : -106.3576885626667092
Iter. 9: Coupled cluster CC3 energy : -106.3576875414446192
Iter. 10: Coupled cluster CC3 energy : -106.3576878035482309
Iter. 11: Coupled cluster CC3 energy : -106.3576878184402545
Iter. 12: Coupled cluster CC3 energy : -106.3576877873278761
Iter. 13: Coupled cluster CC3 energy : -106.3576878209128580
Iter. 14: Coupled cluster CC3 energy : -106.3576878369240006
Iter. 15: Coupled cluster CC3 energy : -106.3576878395578547
CC3 energy converged to within 0.10D-07 is -106.357687839558
Final 2-norm of the CC vector function: 1.02308447D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.3478356372
Total CC3 energy: -106.3576878396
+--------------------------------------------+
! 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: 20710
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= 0.287342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1636022579 4.4518438983
2 0.2348214467 6.3898166079
3 0.2867466549 7.8027733980
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.194085581622105
@@ 1 2 -106.122866392821834
@@ 1 3 -106.070941184637491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1099 %
Double Excitation Contribution : 11.8901 %
||T1||/||T2|| : 2.7222
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 | 85 | | 0.747493 |
| 1 1 | 2 4 | 86 | | -0.239936 |
| 1 1 | 3 4 | 87 | | 0.442553 |
| 1 1 | 4 4 | 88 | | -0.199315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.109974 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.097311 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.162239 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084719 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.079230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.187734
Printed all double excitations greater than 0.068964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1779 %
Double Excitation Contribution : 9.8221 %
||T1||/||T2|| : 3.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.827583 |
| 1 1 | 3 4 | 87 | | 0.276259 |
| 1 1 | 4 4 | 88 | | 0.276670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.100058 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.070588 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.075458 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.071526 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.065192 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.120616 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.069919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.189924
Printed all double excitations greater than 0.062681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8178 %
Double Excitation Contribution : 9.1822 %
||T1||/||T2|| : 3.1449
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 | 85 | | -0.542904 |
| 1 1 | 3 4 | 87 | | 0.707613 |
| 1 1 | 4 4 | 88 | | -0.237186 |
| 1 1 | 7 4 | 91 | | -0.202071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.084511 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.081407 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.070297 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.090222 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.062180 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.074878 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.084347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190597
Printed all double excitations greater than 0.060604
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= 0.286747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163604 4.451900
2 0.234822 6.389835
3 0.286747 7.802770
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.070941292377796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1099 %
Double Excitation Contribution : 11.8901 %
||T1||/||T2|| : 2.7222
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 | 85 | | 0.747494 |
| 1 1 | 2 4 | 86 | | -0.239935 |
| 1 1 | 3 4 | 87 | | 0.442552 |
| 1 1 | 4 4 | 88 | | -0.199314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.109974 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.097311 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.162239 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084719 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.079230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.187734
Printed all double excitations greater than 0.068964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1779 %
Double Excitation Contribution : 9.8221 %
||T1||/||T2|| : 3.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.827583 |
| 1 1 | 3 4 | 87 | | 0.276258 |
| 1 1 | 4 4 | 88 | | 0.276670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.100058 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.070587 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.075458 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.071526 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.065192 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.120616 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.069919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.189924
Printed all double excitations greater than 0.062681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8178 %
Double Excitation Contribution : 9.1822 %
||T1||/||T2|| : 3.1449
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 | 85 | | -0.542901 |
| 1 1 | 3 4 | 87 | | 0.707614 |
| 1 1 | 4 4 | 88 | | -0.237186 |
| 1 1 | 7 4 | 91 | | -0.202071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.084510 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.081406 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.070297 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.090222 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.062180 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.074879 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.084347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190597
Printed all double excitations greater than 0.060604
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= 0.234822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163720 4.455051
2 0.234882 6.391468
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.122805695940656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3471 %
Double Excitation Contribution : 11.6529 %
||T1||/||T2|| : 2.7535
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 | 85 | | 0.748440 |
| 1 1 | 2 4 | 86 | | -0.240609 |
| 1 1 | 3 4 | 87 | | 0.442929 |
| 1 1 | 4 4 | 88 | | -0.199878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.108202 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.095877 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.159932 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084086 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.078364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187986
Printed all double excitations greater than 0.068273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3548 %
Double Excitation Contribution : 9.6452 %
||T1||/||T2|| : 3.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.828368 |
| 1 1 | 3 4 | 87 | | 0.276608 |
| 1 1 | 4 4 | 88 | | 0.276743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.098357 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.069523 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.074368 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.070379 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.064289 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.119571 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.069730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.190110
Printed all double excitations greater than 0.062114
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163862 4.458925
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163862 4.458915
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.193825719157942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6383 %
Double Excitation Contribution : 11.3617 %
||T1||/||T2|| : 2.7931
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 | 85 | | 0.749541 |
| 1 1 | 2 4 | 86 | | -0.241154 |
| 1 1 | 3 4 | 87 | | 0.443549 |
| 1 1 | 4 4 | 88 | | -0.200682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.105995 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.094051 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.157093 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.083258 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.077306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.188296
Printed all double excitations greater than 0.067414
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.281960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423293574 3.8729788293
2 0.2304092651 6.2697550377
3 0.2821177022 7.6768131862
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.215358482131890
@@ 1 2 -106.127278574476321
@@ 1 3 -106.075570137386393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2249 %
Double Excitation Contribution (+/-): 0.4318 % / 1.3433 %
||T1||/||T2|| : 7.4387
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 | 85 | | 0.738755 |
| 1 1 | 2 4 | 86 | | -0.283330 |
| 1 1 | 3 4 | 87 | | 0.502874 |
| 1 1 | 4 4 | 88 | | -0.226439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038520 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9524 %
Double Excitation Contribution (+/-): 0.5069 % / 2.5407 %
||T1||/||T2|| : 5.6403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.828852 |
| 1 1 | 3 4 | 87 | | 0.311486 |
| 1 1 | 4 4 | 88 | | 0.287596 |
| 1 1 | 6 4 | 90 | | -0.230303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.067283 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.062295 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7437 %
Double Excitation Contribution (+/-): 0.5228 % / 2.7334 %
||T1||/||T2|| : 5.4507
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 | 85 | | -0.614638 |
| 1 1 | 3 4 | 87 | | 0.691960 |
| 1 1 | 4 4 | 88 | | -0.215457 |
| 1 1 | 7 4 | 91 | | -0.229187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.089652 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038694 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | -0.040224 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.041251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036090
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= 0.282118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142330 3.873006
2 0.230411 6.269789
3 0.282119 7.676848
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 -106.075568840004252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2249 %
Double Excitation Contribution (+/-): 0.4318 % / 1.3433 %
||T1||/||T2|| : 7.4387
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 | 85 | | 0.738755 |
| 1 1 | 2 4 | 86 | | -0.283331 |
| 1 1 | 3 4 | 87 | | 0.502874 |
| 1 1 | 4 4 | 88 | | -0.226440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038520 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9524 %
Double Excitation Contribution (+/-): 0.5069 % / 2.5407 %
||T1||/||T2|| : 5.6403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.828851 |
| 1 1 | 3 4 | 87 | | 0.311487 |
| 1 1 | 4 4 | 88 | | 0.287595 |
| 1 1 | 6 4 | 90 | | -0.230303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.067283 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.062295 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7437 %
Double Excitation Contribution (+/-): 0.5228 % / 2.7334 %
||T1||/||T2|| : 5.4507
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 | 85 | | -0.614639 |
| 1 1 | 3 4 | 87 | | 0.691960 |
| 1 1 | 4 4 | 88 | | -0.215456 |
| 1 1 | 7 4 | 91 | | -0.229187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.089652 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038694 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | -0.040224 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.041251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036090
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= 0.230411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142238 3.870502
2 0.230403 6.269584
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.127284864832902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2438 %
Double Excitation Contribution (+/-): 0.4270 % / 1.3292 %
||T1||/||T2|| : 7.4795
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 | 85 | | 0.738858 |
| 1 1 | 2 4 | 86 | | -0.283347 |
| 1 1 | 3 4 | 87 | | 0.502914 |
| 1 1 | 4 4 | 88 | | -0.226424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038142 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0112 %
Double Excitation Contribution (+/-): 0.4993 % / 2.4896 %
||T1||/||T2|| : 5.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.829022 |
| 1 1 | 3 4 | 87 | | 0.311754 |
| 1 1 | 4 4 | 88 | | 0.287566 |
| 1 1 | 6 4 | 90 | | -0.230378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.066111 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.061306 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034577
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142097 3.866666
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142097 3.866644
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.215591266744426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2738 %
Double Excitation Contribution (+/-): 0.4194 % / 1.3068 %
||T1||/||T2|| : 7.5453
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 | 85 | | 0.738975 |
| 1 1 | 2 4 | 86 | | -0.283327 |
| 1 1 | 3 4 | 87 | | 0.503072 |
| 1 1 | 4 4 | 88 | | -0.226377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037540 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026277
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.372197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2282634194 6.2113636053
2 0.3135845503 8.5330696807
3 0.3719472554 10.1211996732
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.129424420197893
@@ 2 2 -106.044103289252263
@@ 2 3 -105.985740584133055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3932 %
Double Excitation Contribution : 10.6068 %
||T1||/||T2|| : 2.9031
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 | | 0.808581 |
| 2 1 | 2 4 | 47 | | 0.461765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.122363 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.075702 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.106054 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.101885 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189096
Printed all double excitations greater than 0.065136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5525 %
Double Excitation Contribution : 10.4475 %
||T1||/||T2|| : 2.9277
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 | | -0.469418 |
| 2 1 | 2 4 | 47 | | 0.782185 |
| 2 1 | 4 4 | 49 | | -0.232664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.071736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189264
Printed all double excitations greater than 0.064645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1082 %
Double Excitation Contribution : 9.8918 %
||T1||/||T2|| : 3.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.934531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.127089 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.083244 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.106570 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.117201 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.064518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189851
Printed all double excitations greater than 0.062903
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= 0.371947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228264 6.211386
2 0.313585 8.533089
3 0.371948 10.121211
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.985740153743748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3932 %
Double Excitation Contribution : 10.6068 %
||T1||/||T2|| : 2.9031
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 | | 0.808580 |
| 2 1 | 2 4 | 47 | | 0.461766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.122363 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.075702 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.106054 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.101885 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189096
Printed all double excitations greater than 0.065136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5525 %
Double Excitation Contribution : 10.4475 %
||T1||/||T2|| : 2.9277
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 | | -0.469419 |
| 2 1 | 2 4 | 47 | | 0.782185 |
| 2 1 | 4 4 | 49 | | -0.232664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.071736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189264
Printed all double excitations greater than 0.064645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1082 %
Double Excitation Contribution : 9.8918 %
||T1||/||T2|| : 3.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.934531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.127089 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.083244 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.106570 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.117201 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.064518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189851
Printed all double excitations greater than 0.062903
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= 0.313585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228333 6.213266
2 0.313651 8.534865
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.044037303759936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6318 %
Double Excitation Contribution : 10.3682 %
||T1||/||T2|| : 2.9402
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 | | 0.809709 |
| 2 1 | 2 4 | 47 | | 0.462300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.066785 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.119941 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.074364 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.104129 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.100799 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.189348
Printed all double excitations greater than 0.064399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7756 %
Double Excitation Contribution : 10.2244 %
||T1||/||T2|| : 2.9632
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 | | -0.470133 |
| 2 1 | 2 4 | 47 | | 0.783111 |
| 2 1 | 4 4 | 49 | | -0.232853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.112330 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066884 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.101975 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.089430 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.070095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189500
Printed all double excitations greater than 0.063951
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228418 6.215565
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.129270007680631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9409 %
Double Excitation Contribution : 10.0591 %
||T1||/||T2|| : 2.9902
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 | | 0.811250 |
| 2 1 | 2 4 | 47 | | 0.462843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.065436 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.116805 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.072626 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.101619 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.099363 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.189674
Printed all double excitations greater than 0.063432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.369075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2264176820 6.1611385367
2 0.3114440153 8.4748227606
3 0.3698155953 10.0631942495
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.131270157562909
@@ 2 2 -106.046243824243092
@@ 2 3 -105.987872244297151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7618 %
Double Excitation Contribution (+/-): 0.4850 % / 2.7533 %
||T1||/||T2|| : 5.4664
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 | | 0.828166 |
| 2 1 | 2 4 | 47 | | 0.495917 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.061916 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.038309 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.053630 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.052067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7769 %
Double Excitation Contribution (+/-): 0.5039 % / 2.7193 %
||T1||/||T2|| : 5.4796
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 | | -0.507562 |
| 2 1 | 2 4 | 47 | | 0.797544 |
| 2 1 | 4 4 | 49 | | -0.255585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056036 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049328 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.039662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9991 %
Double Excitation Contribution (+/-): 0.4680 % / 2.5329 %
||T1||/||T2|| : 5.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.968414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.064863 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.040623 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.055507 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.057151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034646
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= 0.369816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226424 6.161306
2 0.311450 8.474986
3 0.369821 10.063343
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.987866786623272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7618 %
Double Excitation Contribution (+/-): 0.4850 % / 2.7533 %
||T1||/||T2|| : 5.4664
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 | | 0.828161 |
| 2 1 | 2 4 | 47 | | 0.495924 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.061916 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.038309 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.053629 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.052067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7769 %
Double Excitation Contribution (+/-): 0.5039 % / 2.7193 %
||T1||/||T2|| : 5.4796
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 | | -0.507572 |
| 2 1 | 2 4 | 47 | | 0.797538 |
| 2 1 | 4 4 | 49 | | -0.255584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056035 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049327 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.039663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9991 %
Double Excitation Contribution (+/-): 0.4680 % / 2.5329 %
||T1||/||T2|| : 5.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.968414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.064863 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.040623 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.055507 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.057150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034646
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= 0.311450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226449 6.162004
2 0.311482 8.475853
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.046205964032083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8387 %
Double Excitation Contribution (+/-): 0.4765 % / 2.6848 %
||T1||/||T2|| : 5.5347
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 | | 0.828414 |
| 2 1 | 2 4 | 47 | | 0.496237 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.060571 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.037560 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.052597 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8492 %
Double Excitation Contribution (+/-): 0.4947 % / 2.6561 %
||T1||/||T2|| : 5.5442
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 | | -0.508089 |
| 2 1 | 2 4 | 47 | | 0.797642 |
| 2 1 | 4 4 | 49 | | -0.255611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.055041 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.048513 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.045798 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.038771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035501
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226506 6.163551
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.131181500919269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9400 %
Double Excitation Contribution (+/-): 0.4652 % / 2.5948 %
||T1||/||T2|| : 5.6285
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 | | 0.828835 |
| 2 1 | 2 4 | 47 | | 0.496465 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.058820 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.036581 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.051224 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.050684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.372197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2282634194 6.2113636053
2 0.3135845503 8.5330696807
3 0.3719472554 10.1211996732
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.129424420197893
@@ 3 2 -106.044103289252249
@@ 3 3 -105.985740584133069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3932 %
Double Excitation Contribution : 10.6068 %
||T1||/||T2|| : 2.9031
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 | | 0.808581 |
| 3 1 | 2 4 | 47 | | 0.461765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.122363 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.075702 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.106054 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.101885 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189096
Printed all double excitations greater than 0.065136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5525 %
Double Excitation Contribution : 10.4475 %
||T1||/||T2|| : 2.9277
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 | | -0.469418 |
| 3 1 | 2 4 | 47 | | 0.782185 |
| 3 1 | 4 4 | 49 | | -0.232664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.071736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189264
Printed all double excitations greater than 0.064645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1082 %
Double Excitation Contribution : 9.8918 %
||T1||/||T2|| : 3.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.934531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.127089 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.083244 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.106570 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.117201 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.064518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189851
Printed all double excitations greater than 0.062903
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= 0.371947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228264 6.211386
2 0.313585 8.533089
3 0.371948 10.121211
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.985740153743762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3932 %
Double Excitation Contribution : 10.6068 %
||T1||/||T2|| : 2.9031
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 | | 0.808580 |
| 3 1 | 2 4 | 47 | | 0.461766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.122363 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.075702 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.106054 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.101885 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189096
Printed all double excitations greater than 0.065136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5525 %
Double Excitation Contribution : 10.4475 %
||T1||/||T2|| : 2.9277
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 | | -0.469419 |
| 3 1 | 2 4 | 47 | | 0.782185 |
| 3 1 | 4 4 | 49 | | -0.232664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.071736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189264
Printed all double excitations greater than 0.064645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1082 %
Double Excitation Contribution : 9.8918 %
||T1||/||T2|| : 3.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.934531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.127089 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.083244 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.106570 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.117201 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.064518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189851
Printed all double excitations greater than 0.062903
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= 0.313585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228333 6.213266
2 0.313651 8.534865
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.044037303759936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6318 %
Double Excitation Contribution : 10.3682 %
||T1||/||T2|| : 2.9402
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 | | 0.809709 |
| 3 1 | 2 4 | 47 | | 0.462300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.066785 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.119941 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.074364 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.104129 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.100799 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.189348
Printed all double excitations greater than 0.064399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7756 %
Double Excitation Contribution : 10.2244 %
||T1||/||T2|| : 2.9632
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 | | -0.470133 |
| 3 1 | 2 4 | 47 | | 0.783111 |
| 3 1 | 4 4 | 49 | | -0.232853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.112330 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066884 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.101975 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.089430 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.070095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189500
Printed all double excitations greater than 0.063951
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228418 6.215565
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.129270007680631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9409 %
Double Excitation Contribution : 10.0591 %
||T1||/||T2|| : 2.9902
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 | | 0.811250 |
| 3 1 | 2 4 | 47 | | 0.462843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.065436 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.116805 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.072626 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.101619 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.099363 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.189674
Printed all double excitations greater than 0.063432
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.369075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2264176820 6.1611385367
2 0.3114440153 8.4748227606
3 0.3698155953 10.0631942495
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.131270157562909
@@ 3 2 -106.046243824243092
@@ 3 3 -105.987872244297165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7618 %
Double Excitation Contribution (+/-): 0.4850 % / 2.7533 %
||T1||/||T2|| : 5.4664
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 | | 0.828166 |
| 3 1 | 2 4 | 47 | | 0.495917 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.061916 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.038309 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.053630 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.052067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7769 %
Double Excitation Contribution (+/-): 0.5039 % / 2.7193 %
||T1||/||T2|| : 5.4796
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 | | -0.507562 |
| 3 1 | 2 4 | 47 | | 0.797544 |
| 3 1 | 4 4 | 49 | | -0.255585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056036 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049328 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.039662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9991 %
Double Excitation Contribution (+/-): 0.4680 % / 2.5329 %
||T1||/||T2|| : 5.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.968414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.064863 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.040623 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.055507 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.057151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034646
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= 0.369816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226424 6.161306
2 0.311450 8.474986
3 0.369821 10.063343
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.987866786623286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7618 %
Double Excitation Contribution (+/-): 0.4850 % / 2.7533 %
||T1||/||T2|| : 5.4664
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 | | 0.828161 |
| 3 1 | 2 4 | 47 | | 0.495924 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.061916 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.038309 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.053629 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.052067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7769 %
Double Excitation Contribution (+/-): 0.5039 % / 2.7193 %
||T1||/||T2|| : 5.4796
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 | | -0.507572 |
| 3 1 | 2 4 | 47 | | 0.797538 |
| 3 1 | 4 4 | 49 | | -0.255584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056035 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049327 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.039663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9991 %
Double Excitation Contribution (+/-): 0.4680 % / 2.5329 %
||T1||/||T2|| : 5.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.968414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.064863 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.040623 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.055507 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.057150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034646
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= 0.311450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226449 6.162004
2 0.311482 8.475853
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.046205964032083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8387 %
Double Excitation Contribution (+/-): 0.4765 % / 2.6848 %
||T1||/||T2|| : 5.5347
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 | | 0.828414 |
| 3 1 | 2 4 | 47 | | 0.496237 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.060571 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.037560 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.052597 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8492 %
Double Excitation Contribution (+/-): 0.4947 % / 2.6561 %
||T1||/||T2|| : 5.5442
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 | | -0.508089 |
| 3 1 | 2 4 | 47 | | 0.797642 |
| 3 1 | 4 4 | 49 | | -0.255611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.055041 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.048513 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.045798 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.038771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035501
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226506 6.163551
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.131181500919269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9400 %
Double Excitation Contribution (+/-): 0.4652 % / 2.5948 %
||T1||/||T2|| : 5.6285
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 | | 0.828835 |
| 3 1 | 2 4 | 47 | | 0.496465 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.058820 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.036581 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.051224 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.050684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.513872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3650456143 9.9333964642
2 0.5064045169 13.7799678738
3 0.5082503513 13.8301955842
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.992642225283731
@@ 4 2 -105.851283322704560
@@ 4 3 -105.849437488254424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3874 %
Double Excitation Contribution : 10.6126 %
||T1||/||T2|| : 2.9022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.938665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.073539 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076827 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.139351 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085882 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.120760 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.114918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.189090
Printed all double excitations greater than 0.065154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7195 %
Double Excitation Contribution : 11.2805 %
||T1||/||T2|| : 2.8044
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 | 40 | | 0.571928 |
| 2 3 | 2 1 | 41 | | 0.318748 |
| 3 2 | 1 1 | 25 | | 0.571928 |
| 3 2 | 2 1 | 26 | | 0.318748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.092628 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.080948 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.092628 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.080948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188382
Printed all double excitations greater than 0.067173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8215 %
Double Excitation Contribution : 11.1785 %
||T1||/||T2|| : 2.8188
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 | 40 | | 0.575696 |
| 2 3 | 2 1 | 41 | | 0.313753 |
| 3 2 | 1 1 | 25 | | -0.575696 |
| 3 2 | 2 1 | 26 | | -0.313753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.093343 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.081592 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.067327 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.093343 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.081592 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.067327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.188490
Printed all double excitations greater than 0.066868
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= 0.508250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365052 9.933570
2 0.506442 13.780988
3 0.508288 13.831212
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.849400117404684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4114 %
Double Excitation Contribution : 10.5886 %
||T1||/||T2|| : 2.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.938793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.073453 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076810 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.139084 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085735 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.120561 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.114795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.189115
Printed all double excitations greater than 0.065080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7612 %
Double Excitation Contribution : 11.2388 %
||T1||/||T2|| : 2.8103
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 | 40 | | 0.572064 |
| 2 3 | 2 1 | 41 | | 0.318819 |
| 3 2 | 1 1 | 25 | | 0.572064 |
| 3 2 | 2 1 | 26 | | 0.318819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.092288 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.080684 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.092288 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.080684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.188426
Printed all double excitations greater than 0.067049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8636 %
Double Excitation Contribution : 11.1364 %
||T1||/||T2|| : 2.8248
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 | 40 | | 0.575833 |
| 2 3 | 2 1 | 41 | | 0.313825 |
| 3 2 | 1 1 | 25 | | -0.575833 |
| 3 2 | 2 1 | 26 | | -0.313825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.093000 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.081324 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.067209 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.093000 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.081324 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.067209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.188535
Printed all double excitations greater than 0.066743
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= 0.506442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365058 9.933726
2 0.506457 13.781391
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.851231006547849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4187 %
Double Excitation Contribution : 10.5813 %
||T1||/||T2|| : 2.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.938832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.073426 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076799 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.139008 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085694 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.120502 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.114762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.189123
Printed all double excitations greater than 0.065058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7730 %
Double Excitation Contribution : 11.2270 %
||T1||/||T2|| : 2.8119
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 | 40 | | 0.572102 |
| 2 3 | 2 1 | 41 | | 0.318839 |
| 3 2 | 1 1 | 25 | | 0.572102 |
| 3 2 | 2 1 | 26 | | 0.318839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.092208 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.080625 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.092208 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.080625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067014
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365172 9.936843
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365172 9.936838
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.992515754664609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9657 %
Double Excitation Contribution : 10.0343 %
||T1||/||T2|| : 2.9943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.941690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.071183 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076278 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.132805 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.082275 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.115718 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.111991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189701
Printed all double excitations greater than 0.063354
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.513515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3655223039 9.9463678498
2 0.5038030199 13.7091775410
3 0.5078664468 13.8197490102
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.992165535620018
@@ 4 2 -105.853884819644151
@@ 4 3 -105.849821392796031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6088 %
Double Excitation Contribution (+/-): 0.5381 % / 2.8531 %
||T1||/||T2|| : 5.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038305 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039818 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.072253 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.044426 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.062694 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.059603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1409 %
Double Excitation Contribution (+/-): 1.9399 % / 2.9191 %
||T1||/||T2|| : 4.4249
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 | 40 | | 0.579551 |
| 2 3 | 2 1 | 41 | | 0.344505 |
| 3 2 | 1 1 | 25 | | 0.579551 |
| 3 2 | 2 1 | 26 | | 0.344505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.045831 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.046914 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.045831 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.046914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9991 %
Double Excitation Contribution (+/-): 1.9989 % / 3.0021 %
||T1||/||T2|| : 4.3585
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 | 40 | | 0.593890 |
| 2 3 | 2 1 | 41 | | 0.326509 |
| 3 2 | 1 1 | 25 | | -0.593890 |
| 3 2 | 2 1 | 26 | | -0.326509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.047217 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.048219 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.047217 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.048219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
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= 0.507866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365535 9.946711
2 0.503832 13.709977
3 0.507899 13.820644
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.849788494638105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6164 %
Double Excitation Contribution (+/-): 0.5370 % / 2.8466 %
||T1||/||T2|| : 5.3437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038267 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039803 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.072125 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.044354 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.062599 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.059538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1635 %
Double Excitation Contribution (+/-): 1.9290 % / 2.9075 %
||T1||/||T2|| : 4.4358
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 | 40 | | 0.579622 |
| 2 3 | 2 1 | 41 | | 0.344542 |
| 3 2 | 1 1 | 25 | | 0.579622 |
| 3 2 | 2 1 | 26 | | 0.344542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.045633 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.046737 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.045633 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.046737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution (+/-): 1.9874 % / 2.9901 %
||T1||/||T2|| : 4.3693
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 | 40 | | 0.593967 |
| 2 3 | 2 1 | 41 | | 0.326543 |
| 3 2 | 1 1 | 25 | | -0.593967 |
| 3 2 | 2 1 | 26 | | -0.326543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.047011 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.048037 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.047011 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.048037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044621
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= 0.503832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365536 9.946739
2 0.503861 13.710748
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.853827121035081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6231 %
Double Excitation Contribution (+/-): 0.5362 % / 2.8407 %
||T1||/||T2|| : 5.3491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038226 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039793 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.071996 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.044282 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.062503 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.059484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1805 %
Double Excitation Contribution (+/-): 1.9203 % / 2.8992 %
||T1||/||T2|| : 4.4440
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 | 40 | | 0.579662 |
| 2 3 | 2 1 | 41 | | 0.344581 |
| 3 2 | 1 1 | 25 | | 0.579662 |
| 3 2 | 2 1 | 26 | | 0.344581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.045483 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.046612 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.045483 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.046612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043907
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365631 9.949318
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.992057102691177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8052 %
Double Excitation Contribution (+/-): 0.5135 % / 2.6813 %
||T1||/||T2|| : 5.5046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.977010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.037021 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039445 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.068579 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.042381 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.059861 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.057972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035748
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.0238536021
Total MP2 energy: -106.3473617771
Total CC2 energy: -106.3543382419
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1434228 | 3.90273 | 31477.665 | 90.75 |
| ^1A1 | 2 | 0.2062408 | 5.61210 | 45264.625 | 91.24 |
| ^1A1 | 3 | 0.2554746 | 6.95182 | 56070.183 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1273910 | 3.46648 | 27959.084 | 98.35 |
| ^3A1 | 2 | 0.2040229 | 5.55175 | 44777.853 | 97.19 |
| ^3A1 | 3 | 0.2507840 | 6.82418 | 55040.718 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2005065 | 5.45606 | 44006.099 | 90.56 |
| ^1B1 | 2 | 0.2847796 | 7.74925 | 62501.895 | 90.52 |
| ^1B1 | 3 | 0.3485044 | 9.48329 | 76487.873 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2000396 | 5.44336 | 43903.625 | 97.08 |
| ^3B1 | 2 | 0.2836199 | 7.71769 | 62247.364 | 97.06 |
| ^3B1 | 3 | 0.3475481 | 9.45727 | 76277.997 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2005065 | 5.45606 | 44006.099 | 90.56 |
| ^1B2 | 2 | 0.2847796 | 7.74925 | 62501.895 | 90.52 |
| ^1B2 | 3 | 0.3485044 | 9.48329 | 76487.873 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2000396 | 5.44336 | 43903.625 | 97.08 |
| ^3B2 | 2 | 0.2836199 | 7.71769 | 62247.364 | 97.06 |
| ^3B2 | 3 | 0.3475481 | 9.45727 | 76277.997 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3394264 | 9.23626 | 74495.475 | 91.25 |
| ^1A2 | 2 | 0.4699224 | 12.78724 | 103136.054 | 90.70 |
| ^1A2 | 3 | 0.4712944 | 12.82457 | 103437.157 | 90.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3405670 | 9.26730 | 74745.809 | 97.18 |
| ^3A2 | 2 | 0.4685325 | 12.74942 | 102830.991 | 96.18 |
| ^3A2 | 3 | 0.4712302 | 12.82283 | 103423.072 | 96.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.2109154466
2 ^1A1 -106.1480974317
3 ^1A1 -106.0988636867
1 ^3A1 -106.2269472827
2 ^3A1 -106.1503153280
3 ^3A1 -106.1035542760
1 ^1B1 -106.1538317019
2 ^1B1 -106.0695586522
3 ^1B1 -106.0058338484
1 ^3B1 -106.1542986050
2 ^3B1 -106.0707183788
3 ^3B1 -106.0067901139
1 ^1B2 -106.1538317019
2 ^1B2 -106.0695586522
3 ^1B2 -106.0058338484
1 ^3B2 -106.1542986050
2 ^3B2 -106.0707183788
3 ^3B2 -106.0067901139
1 ^1A2 -106.0149118788
2 ^1A2 -105.8844157985
3 ^1A2 -105.8830438743
1 ^3A2 -106.0137712753
2 ^3A2 -105.8858057695
3 ^3A2 -105.8831080488
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.3543382419
Total CCSD energy: -106.3478356372
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1665023 | 4.53076 | 36543.029 | 93.91 |
| ^1A1 | 2 | 0.2357782 | 6.41585 | 51747.334 | 94.73 |
| ^1A1 | 3 | 0.2873417 | 7.81897 | 63064.214 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1378744 | 3.75175 | 30259.925 | 98.85 |
| ^3A1 | 2 | 0.2292588 | 6.23845 | 50316.498 | 98.42 |
| ^3A1 | 3 | 0.2819602 | 7.67253 | 61883.109 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2286041 | 6.22063 | 50172.796 | 94.58 |
| ^1B1 | 2 | 0.3140369 | 8.54538 | 68923.140 | 94.57 |
| ^1B1 | 3 | 0.3721969 | 10.12799 | 81687.778 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2259107 | 6.14734 | 49581.673 | 98.38 |
| ^3B1 | 2 | 0.3111736 | 8.46746 | 68294.708 | 98.37 |
| ^3B1 | 3 | 0.3690754 | 10.04305 | 81002.676 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2286041 | 6.22063 | 50172.796 | 94.58 |
| ^1B2 | 2 | 0.3140369 | 8.54538 | 68923.140 | 94.57 |
| ^1B2 | 3 | 0.3721969 | 10.12799 | 81687.778 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2259107 | 6.14734 | 49581.673 | 98.38 |
| ^3B2 | 2 | 0.3111736 | 8.46746 | 68294.708 | 98.37 |
| ^3B2 | 3 | 0.3690754 | 10.04305 | 81002.676 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3653184 | 9.94082 | 80178.116 | 94.64 |
| ^1A2 | 2 | 0.5120847 | 13.93453 | 112389.594 | 95.17 |
| ^1A2 | 3 | 0.5138716 | 13.98316 | 112781.782 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3654379 | 9.94407 | 80204.341 | 98.34 |
| ^3A2 | 2 | 0.5087693 | 13.84432 | 111661.964 | 98.30 |
| ^3A2 | 3 | 0.5135147 | 13.97345 | 112703.443 | 98.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1813333426
2 ^1A1 -106.1120574307
3 ^1A1 -106.0604939348
1 ^3A1 -106.2099612723
2 ^3A1 -106.1185768022
3 ^3A1 -106.0658754425
1 ^1B1 -106.1192315549
2 ^1B1 -106.0337987029
3 ^1B1 -105.9756387303
1 ^3B1 -106.1219249123
2 ^3B1 -106.0366620493
3 ^3B1 -105.9787602834
1 ^1B2 -106.1192315549
2 ^1B2 -106.0337987029
3 ^1B2 -105.9756387303
1 ^3B2 -106.1219249123
2 ^3B2 -106.0366620493
3 ^3B2 -105.9787602834
1 ^1A2 -105.9825172595
2 ^1A2 -105.8357509629
3 ^1A2 -105.8339640243
1 ^3A2 -105.9823977695
2 ^3A2 -105.8390662893
3 ^3A2 -105.8343209629
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.3478356372
Total CC3 energy: -106.3576878396
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1638621 | 4.45892 | 35963.578 | 88.64 |
| ^1A1 | 2 | 0.2348821 | 6.39147 | 51550.671 | 90.35 |
| ^1A1 | 3 | 0.2867465 | 7.80277 | 62933.592 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1420966 | 3.86664 | 31186.593 | 98.27 |
| ^3A1 | 2 | 0.2304030 | 6.26958 | 50567.607 | 97.01 |
| ^3A1 | 3 | 0.2821190 | 7.67685 | 61917.963 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2284178 | 6.21557 | 50131.919 | 89.94 |
| ^1B1 | 2 | 0.3136505 | 8.53487 | 68838.335 | 89.78 |
| ^1B1 | 3 | 0.3719477 | 10.12121 | 81633.080 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2265063 | 6.16355 | 49712.395 | 96.94 |
| ^3B1 | 2 | 0.3114819 | 8.47585 | 68362.369 | 96.85 |
| ^3B1 | 3 | 0.3698211 | 10.06334 | 81166.339 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2284178 | 6.21557 | 50131.919 | 89.94 |
| ^1B2 | 2 | 0.3136505 | 8.53487 | 68838.335 | 89.78 |
| ^1B2 | 3 | 0.3719477 | 10.12121 | 81633.080 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2265063 | 6.16355 | 49712.395 | 96.94 |
| ^3B2 | 2 | 0.3114819 | 8.47585 | 68362.369 | 96.85 |
| ^3B2 | 3 | 0.3698211 | 10.06334 | 81166.339 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3651721 | 9.93684 | 80146.008 | 89.97 |
| ^1A2 | 2 | 0.5064568 | 13.78139 | 111154.426 | 88.77 |
| ^1A2 | 3 | 0.5082877 | 13.83121 | 111556.259 | 88.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3656307 | 9.94932 | 80246.670 | 96.81 |
| ^3A2 | 2 | 0.5038607 | 13.71075 | 110584.644 | 95.18 |
| ^3A2 | 3 | 0.5078993 | 13.82064 | 111471.020 | 95.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1938257192
2 ^1A1 -106.1228056959
3 ^1A1 -106.0709412924
1 ^3A1 -106.2155912667
2 ^3A1 -106.1272848648
3 ^3A1 -106.0755688400
1 ^1B1 -106.1292700077
2 ^1B1 -106.0440373038
3 ^1B1 -105.9857401537
1 ^3B1 -106.1311815009
2 ^3B1 -106.0462059640
3 ^3B1 -105.9878667866
1 ^1B2 -106.1292700077
2 ^1B2 -106.0440373038
3 ^1B2 -105.9857401537
1 ^3B2 -106.1311815009
2 ^3B2 -106.0462059640
3 ^3B2 -105.9878667866
1 ^1A2 -105.9925157547
2 ^1A2 -105.8512310065
3 ^1A2 -105.8494001174
1 ^3A2 -105.9920571027
2 ^3A2 -105.8538271210
3 ^3A2 -105.8497884946
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15662.949 1575.405
Date and time (Linux) : Wed Oct 9 17:13:41 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 21 minutes 5 seconds
Total wall time used in DALTON: 26 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 17:13:41 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink