loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

9084 lines
402 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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) : Thu Jan 16 09:43:30 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.07563587 Isotope 1
1 : 0.00000000 0.00000000 -2.62436413 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.999748 0.000000 1.000000 0.000000
IC 1.999748 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 252721.36 MHz ( 8.429877 cm-1)
@ Nuclear repulsion energy : 6.296296296296 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.33855426 -3.40226535 -11.34873562
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 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: 9 3 3 1
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
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
-0.296425 -0.222224 -0.149865 -0.020073
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 09:43:30 2020
Host name : nazare094.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 18
@ 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.019452055 1.26D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003831
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.088597059 2.53D-01 -6.91D-02 5 2 2 0
Virial theorem: -V/T = 1.999754
@ MULPOP H 0.15; Cl -0.15;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.093492733 7.13D-02 -4.90D-03 5 2 2 0
Virial theorem: -V/T = 2.000771
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.094049239 2.02D-02 -5.57D-04 5 2 2 0
Virial theorem: -V/T = 2.000476
@ MULPOP H 0.17; Cl -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.094130939 4.69D-03 -8.17D-05 5 2 2 0
Virial theorem: -V/T = 2.000509
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 6 -460.094135132 1.25D-03 -4.19D-06 5 2 2 0
Virial theorem: -V/T = 2.000510
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 7 -460.094135341 2.05D-04 -2.09D-07 5 2 2 0
Virial theorem: -V/T = 2.000513
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 8 -460.094135348 4.02D-05 -7.42D-09 5 2 2 0
Virial theorem: -V/T = 2.000512
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 9 -460.094135349 3.90D-06 -2.28D-10 5 2 2 0
Virial theorem: -V/T = 2.000513
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 10 -460.094135349 6.00D-07 -1.36D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.094135348630 6.00D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85662535 -10.57716402 -8.04394038 -1.09172973 -0.59123190
0.08968456 0.30790747 0.37487743 0.52481116 0.66135094
0.85779061 1.40199947 1.46746007 1.76602546 1.97989110
2.23697832 2.25813382 2.35703403 3.02040550 3.49272095
4.14533266 4.57125259 4.74125383 4.90549920 6.04828750
2 B1 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038
1.73251629 2.21889876 2.41105735 2.49842033 3.88137891
4.16283165 4.37469980
3 B2 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038
1.73251629 2.21889876 2.41105735 2.49842033 3.88137891
4.16283165 4.37469980
4 A2 0.66135094 2.23697832 2.35703403 3.49272095
E(LUMO) : 0.08968456 au (symmetry 1)
- E(HOMO) : -0.47204486 au (symmetry 2)
------------------------------------------
gap : 0.56172942 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.094135348630
@ Nuclear repulsion: 6.296296296296
@ Electronic energy: -466.390431644926
@ Final gradient norm: 0.000000599695
Date and time (Linux) : Thu Jan 16 09:43:30 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0008 -0.0013 0.2693 0.6027 -0.5214 -0.0303
2 H :s -0.0000 0.0001 0.0013 -0.0562 -0.0199 0.2292 1.6466
3 H :s -0.0000 -0.0002 0.0004 -0.0867 -0.1285 -1.3743 -1.2191
4 H :pz -0.0000 -0.0001 -0.0001 0.0083 0.0097 0.0160 0.0097
5 H :pz -0.0000 -0.0001 0.0006 0.0164 0.0323 -0.0189 -0.0592
6 H :dxx 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691
7 H :dyy 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691
8 H :dzz -0.0000 0.0000 0.0001 0.0029 0.0021 -0.0168 -0.0688
9 Cl :s 1.0000 0.0007 0.0001 -0.0013 0.0011 -0.0131 0.0010
10 Cl :s -0.0001 -0.9947 0.0040 -0.0143 0.0009 -0.0770 -0.0110
11 Cl :s -0.0004 0.0115 -0.0027 0.9180 -0.2411 0.1070 -0.0513
12 Cl :s 0.0000 -0.0048 -0.0009 0.0041 0.0053 -0.1136 0.2007
13 Cl :s 0.0002 0.0025 0.0008 -0.0087 -0.1431 1.3175 -0.6256
14 Cl :pz -0.0000 0.0044 1.0065 0.0070 0.0230 0.1481 -0.1507
15 Cl :pz 0.0001 0.0021 0.0248 -0.0435 -0.6955 0.0341 -0.3359
16 Cl :pz 0.0000 -0.0001 -0.0087 -0.0030 -0.0184 -0.2153 0.2235
17 Cl :pz -0.0000 -0.0012 -0.0112 0.0095 0.0455 -0.8868 0.5929
20 Cl :dzz 0.0001 -0.0016 0.0001 0.0086 0.0218 -0.0338 0.0840
21 Cl :dxx 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921
22 Cl :dyy 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921
23 Cl :dzz 0.0000 -0.0017 -0.0001 0.0075 0.0309 -0.1113 0.2552
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291
26 Cl :fzzz -0.0000 -0.0002 -0.0018 -0.0021 -0.0056 -0.0267 0.0200
Orbital 8 9 10 11 12 13 14
1 H :s 0.0755 -0.3951 0.0000 -0.4661 -1.7436 -0.1940 -4.7245
2 H :s -0.2784 -0.0398 -0.0000 1.4570 -0.2727 -0.3617 5.3606
3 H :s 0.6026 2.2337 -0.0000 -0.1357 -0.7706 0.5519 1.6759
4 H :pz 0.0035 -0.0280 -0.0000 0.0261 0.1176 0.0028 -0.1238
5 H :pz -0.0983 0.2967 0.0000 -0.5516 -2.2771 -0.2555 0.6677
6 H :dxx 0.0080 0.0000 -0.0050 -0.0599 -0.0743 -0.0027 -0.3106
7 H :dyy 0.0080 0.0000 0.0050 -0.0599 -0.0743 -0.0027 -0.3106
8 H :dzz 0.0121 0.0284 -0.0000 -0.0472 -0.1569 -0.0338 -0.3446
9 Cl :s 0.0204 0.0533 0.0000 0.0091 -0.0039 -0.2093 -0.0168
10 Cl :s 0.0505 0.3121 0.0000 0.0327 0.0232 -1.7782 -0.1414
11 Cl :s 0.3461 0.8097 0.0000 0.0429 0.2631 -4.8544 -0.3886
12 Cl :s 1.3358 1.0302 -0.0000 0.4119 -0.4510 2.6337 0.3191
13 Cl :s -5.8598 -6.1327 0.0000 -1.7088 3.4044 -5.0009 -1.4700
14 Cl :pz 0.5085 -1.0586 0.0000 -0.6427 -0.6947 0.3121 -2.2880
15 Cl :pz 2.0947 -4.2458 0.0000 -2.2555 -2.8182 0.8348 -7.1845
16 Cl :pz -0.7144 1.4716 0.0000 0.9100 0.8662 -0.5266 3.6369
17 Cl :pz -1.3052 3.7644 -0.0000 1.5859 -0.1942 -0.2446 3.7776
18 Cl :dxx 0.2135 0.1370 -0.0818 0.1200 -0.0804 0.4954 0.0944
19 Cl :dyy 0.2135 0.1370 0.0818 0.1200 -0.0804 0.4954 0.0944
20 Cl :dzz 0.2133 0.1626 -0.0000 -0.0498 -0.0709 0.4476 -0.0702
21 Cl :dxx 0.9719 0.8286 -0.4464 0.5406 -0.6376 1.8615 0.2452
22 Cl :dyy 0.9719 0.8286 0.4464 0.5406 -0.6376 1.8615 0.2452
23 Cl :dzz 1.0286 0.7242 -0.0000 -0.1002 0.6578 2.0640 0.1285
24 Cl :fxxz -0.0797 0.1516 0.0033 0.1071 0.0481 -0.0823 0.3762
25 Cl :fyyz -0.0797 0.1516 -0.0033 0.1071 0.0481 -0.0823 0.3762
26 Cl :fzzz -0.0831 0.1728 0.0000 0.0824 0.0123 -0.0853 0.5104
Orbital 15
1 H :s -4.7353
2 H :s 7.4557
3 H :s 0.9776
4 H :pz -0.0445
5 H :pz 2.0466
6 H :dxx -0.3210
7 H :dyy -0.3210
8 H :dzz -0.3139
10 Cl :s 0.1044
11 Cl :s 0.3740
12 Cl :s -0.6695
13 Cl :s 1.1099
14 Cl :pz 4.5437
15 Cl :pz 14.9454
16 Cl :pz -6.7261
17 Cl :pz -5.6825
18 Cl :dxx -0.0438
19 Cl :dyy -0.0438
20 Cl :dzz -0.1656
21 Cl :dxx -0.3738
22 Cl :dyy -0.3738
23 Cl :dzz -1.3964
24 Cl :fxxz -0.6866
25 Cl :fyyz -0.6866
26 Cl :fzzz -0.7087
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669
2 H :px 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819
3 H :dxz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502
4 Cl :px 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525
5 Cl :px 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034
6 Cl :px -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764
7 Cl :px -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617
8 Cl :dxz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783
9 Cl :dxz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518
10 Cl :fxxx -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
11 Cl :fxyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
12 Cl :fxzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755
Orbital 8 9 10 11 12
1 H :px -0.0000 0.1097 1.2187 -0.4200 0.0810
2 H :px 0.0000 -0.4816 -0.6446 0.7226 -0.1662
3 H :dxz 0.0000 0.1878 0.2709 1.0526 -0.3440
4 Cl :px -0.0000 -0.0039 -0.3889 -1.2413 -2.7298
5 Cl :px 0.0000 -0.0646 -1.4004 -4.8520 -11.3982
6 Cl :px 0.0000 -0.0084 0.5661 1.6754 3.4076
7 Cl :px -0.0000 0.1748 0.7094 1.8378 4.6295
8 Cl :dxz -0.0000 0.6475 0.0223 -0.0624 0.0089
9 Cl :dxz 0.0000 -0.6083 -0.0010 0.5347 -0.1461
10 Cl :fxxx -0.2041 -0.1257 0.1329 0.4512 0.9762
11 Cl :fxyy 0.6124 -0.1257 0.1329 0.4512 0.9762
12 Cl :fxzz -0.0000 0.5261 -0.0725 -0.0134 1.1118
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669
2 H :py 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819
3 H :dyz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502
4 Cl :py 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525
5 Cl :py 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034
6 Cl :py -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764
7 Cl :py -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617
8 Cl :dyz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783
9 Cl :dyz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518
10 Cl :fxxy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
11 Cl :fyyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
12 Cl :fyzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1097 1.2187 -0.4200 0.0810
2 H :py 0.0000 -0.4816 -0.6446 0.7226 -0.1662
3 H :dyz 0.0000 0.1878 0.2709 1.0526 -0.3440
4 Cl :py -0.0000 -0.0039 -0.3889 -1.2413 -2.7298
5 Cl :py 0.0000 -0.0646 -1.4004 -4.8520 -11.3982
6 Cl :py 0.0000 -0.0084 0.5661 1.6754 3.4076
7 Cl :py -0.0000 0.1748 0.7094 1.8378 4.6295
8 Cl :dyz -0.0000 0.6475 0.0223 -0.0624 0.0089
9 Cl :dyz 0.0000 -0.6083 -0.0010 0.5347 -0.1461
10 Cl :fxxy 0.6124 -0.1257 0.1329 0.4512 0.9762
11 Cl :fyyy -0.2041 -0.1257 0.1329 0.4512 0.9762
12 Cl :fyzz 0.0000 0.5261 -0.0725 -0.0134 1.1118
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0100 0.0429 -0.1737 0.9957
2 Cl :dxy 0.1636 -1.2320 -0.0675 0.0902
3 Cl :dxy 0.8927 0.8619 0.0714 -0.1555
4 Cl :fxyz -0.0066 -0.0372 0.9638 0.2888
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:43:30 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| 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 : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3415404989393664
Iter. 1: Coupled cluster CC2 energy : -460.3415211984763573
Iter. 2: Coupled cluster CC2 energy : -460.3425107417614868
Iter. 3: Coupled cluster CC2 energy : -460.3425828059433229
Iter. 4: Coupled cluster CC2 energy : -460.3425623994043576
Iter. 5: Coupled cluster CC2 energy : -460.3425618440348330
Iter. 6: Coupled cluster CC2 energy : -460.3425627261496516
Iter. 7: Coupled cluster CC2 energy : -460.3425626360580623
Iter. 8: Coupled cluster CC2 energy : -460.3425626161057380
Iter. 9: Coupled cluster CC2 energy : -460.3425626224255325
CC2 energy converged to within 0.10D-07 is -460.342562622426
Final 2-norm of the CC vector function: 2.21744833D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0941353486
Total MP2 energy: -460.3415404989
Total CC2 energy: -460.3425626224
+--------------------------------------------+
! 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: 22660
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.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4270150013 11.6196692638
2 0.6042455812 16.4423586659
3 0.6165789216 16.7779659318
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.915547621124858
@@ 1 2 -459.738317041271671
@@ 1 3 -459.725983700812264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0817 %
Double Excitation Contribution : 2.9183 %
||T1||/||T2|| : 5.7677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.956022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.038530 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.051543 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.043712 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.039891 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.039891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6814 %
Double Excitation Contribution : 2.3186 %
||T1||/||T2|| : 6.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.690174 |
| 3 3 | 1 2 | 136 | | -0.690172 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041328 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9622 %
Double Excitation Contribution : 3.0378 %
||T1||/||T2|| : 5.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.859778 |
| 1 1 | 3 5 | 87 | | 0.218136 |
| 2 2 | 2 2 | 117 | | -0.273290 |
| 3 3 | 2 2 | 137 | | -0.273292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.046492 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.043194 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.037451 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.037451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034858
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3050114410 8.2997835084
2 0.5539532722 15.0738353253
3 0.5630026585 15.3200816513
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.037551181466029
@@ 1 2 -459.788609350186618
@@ 1 3 -459.779559963938198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4436 %
Double Excitation Contribution (+/-): 0.1518 % / 0.4046 %
||T1||/||T2|| : 13.3690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.925017 |
| 1 1 | 2 5 | 86 | | -0.300145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.015602 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018871 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016947 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4396 %
Double Excitation Contribution (+/-): 0.2053 % / 0.3552 %
||T1||/||T2|| : 13.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.666030 |
| 3 3 | 1 2 | 136 | | 0.666029 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.015093 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.015089 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3068 %
Double Excitation Contribution (+/-): 0.2016 % / 0.4916 %
||T1||/||T2|| : 11.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.274943 |
| 1 1 | 2 5 | 86 | | 0.851680 |
| 2 2 | 2 2 | 117 | | 0.231664 |
| 3 3 | 2 2 | 137 | | 0.231661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.018297 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.017287 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.017287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016652
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2538961174 6.9088647990
2 0.4774451890 12.9919444774
3 0.5550913542 15.1048041112
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.088666505061269
@@ 2 2 -459.865117433415207
@@ 2 3 -459.787471268208265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3842 %
Double Excitation Contribution : 3.6158 %
||T1||/||T2|| : 5.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.952038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.046680 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.038725 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.038576 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.083437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3489 %
Double Excitation Contribution : 3.6511 %
||T1||/||T2|| : 5.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.939213 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071290 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.067488 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.047531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9840 %
Double Excitation Contribution : 3.0160 %
||T1||/||T2|| : 5.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.963714 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067699 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048224 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.036211 |
| 1 2 2 2 | 1 2 2 1 | 72 107 | 10672 | -0.035039 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.036211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034733
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311394364 6.2896240098
2 0.4565512992 12.4233928143
3 0.5386075090 14.6562558671
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.111423186030038
@@ 2 2 -459.886011323216735
@@ 2 3 -459.803955113377356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0547 %
Double Excitation Contribution (+/-): 0.2114 % / 0.7338 %
||T1||/||T2|| : 10.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.951704 |
| 1 2 | 2 2 | 73 | | -0.231689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025592 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9317 %
Double Excitation Contribution (+/-): 0.3125 % / 0.7558 %
||T1||/||T2|| : 9.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.209425 |
| 1 2 | 2 2 | 73 | | 0.922323 |
| 1 2 | 3 2 | 74 | | 0.260310 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031971 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.032720 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023432 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.2523 % / 0.6620 %
||T1||/||T2|| : 10.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.243227 |
| 1 2 | 3 2 | 74 | | 0.955009 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.019584 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025534 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2538961174 6.9088647990
2 0.4774451890 12.9919444774
3 0.5550913542 15.1048041112
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.088666505061269
@@ 3 2 -459.865117433415207
@@ 3 3 -459.787471268208208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3842 %
Double Excitation Contribution : 3.6158 %
||T1||/||T2|| : 5.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.952038 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.038576 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.083437 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.038725 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.046680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3489 %
Double Excitation Contribution : 3.6511 %
||T1||/||T2|| : 5.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.939213 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.047531 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.067488 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9840 %
Double Excitation Contribution : 3.0160 %
||T1||/||T2|| : 5.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.963714 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.036211 |
| 3 2 1 2 | 2 4 4 2 | 32 119 | 11832 | -0.035039 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.036211 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048224 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311394364 6.2896240098
2 0.4565512992 12.4233928143
3 0.5386075090 14.6562558671
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.111423186030038
@@ 3 2 -459.886011323216735
@@ 3 3 -459.803955113377356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0547 %
Double Excitation Contribution (+/-): 0.2114 % / 0.7338 %
||T1||/||T2|| : 10.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.951704 |
| 1 3 | 2 2 | 81 | | -0.231689 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.035131 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9317 %
Double Excitation Contribution (+/-): 0.3125 % / 0.7558 %
||T1||/||T2|| : 9.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.209425 |
| 1 3 | 2 2 | 81 | | 0.922323 |
| 1 3 | 3 2 | 82 | | 0.260310 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022784 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023432 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031971 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.032720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.2523 % / 0.6620 %
||T1||/||T2|| : 10.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.243227 |
| 1 3 | 3 2 | 82 | | 0.955009 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.019584 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023614 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6042456827 16.4423614289
2 0.6062217316 16.4961324556
3 0.6478985885 17.6302174214
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.738316939736080
@@ 4 2 -459.736340890803888
@@ 4 3 -459.694664033900835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2766 %
Double Excitation Contribution : 2.7234 %
||T1||/||T2|| : 5.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688734 |
| 3 2 | 1 2 | 31 | | 0.688749 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044414 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038069 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044413 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4004 %
Double Excitation Contribution : 2.5996 %
||T1||/||T2|| : 6.1211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683039 |
| 3 2 | 1 2 | 31 | | -0.683033 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.035686 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.035686 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.035686 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.035686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4700 %
Double Excitation Contribution : 2.5300 %
||T1||/||T2|| : 6.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.681674 |
| 3 2 | 2 2 | 32 | | 0.681613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009295 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.007344 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009293 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011162 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.007345 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011166 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.009087 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.013231 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031239 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013009 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.006496 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031240 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006496 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.007029 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.014010 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.007029 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.014011 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.008504 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031243 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.007028 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006496 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.014011 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.009088 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.008505 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.013232 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031243 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.007028 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013011 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.006496 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.014012 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.018754 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007222 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008673 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.006915 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.007456 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | -0.006632 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | 0.006630 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.018758 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.018759 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.007223 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007224 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008671 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008670 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.018755 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.007222 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008672 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.006915 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.007456 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | 8384 | -0.006630 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.006915 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.006916 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.007457 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.007457 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | 9176 | 0.006632 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.017251 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | 0.006932 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.017250 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.008356 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.019723 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.013110 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.010654 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | 0.006897 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.011095 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | 0.009218 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.008892 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.006962 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.009600 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008001 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009150 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.006591 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014201 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | -0.007071 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011409 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.008329 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.008001 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.010108 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.013023 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.007517 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008345 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.011095 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007097 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.006909 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.017251 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008001 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.007411 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009150 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.009113 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008785 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.022213 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.010654 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.007638 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.011094 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007038 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.024451 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.015706 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.011504 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.011095 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.007410 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009151 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.006590 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.009114 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008785 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | -0.006933 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.017252 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.008357 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.019728 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009151 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014204 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | 0.007072 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011411 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.008331 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.008002 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.013113 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.010654 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | -0.006899 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.011096 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.024452 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.015708 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.011505 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.011095 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.009601 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.022217 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.010654 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.007640 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.011096 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007039 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.010108 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.013024 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.006963 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.007519 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008346 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | -0.009218 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.008894 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.011095 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007098 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.006910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.006362
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835634232 15.8795685203
2 0.6081429873 16.5484124812
3 0.6203156734 16.8796481197
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.758999199197490
@@ 4 2 -459.734419635156144
@@ 4 3 -459.722246949050657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2786 %
Double Excitation Contribution (+/-): 0.1910 % / 0.5304 %
||T1||/||T2|| : 11.7313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684252 |
| 3 2 | 1 2 | 31 | | 0.684252 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009746 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003998 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005513 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003998 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005513 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009746 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.004717 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.005910 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.010900 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.005843 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007776 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.013854 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.004243 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.004087 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004032 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006813 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007776 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.013854 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.004087 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.004243 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.004718 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004032 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.005911 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006813 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.010900 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.005843 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006484 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.004677 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.009739 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006485 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004179 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005509 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.004677 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.006141 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012771 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.009738 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005743 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004179 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004266 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (+) 8476 | -0.003464 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004266 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.005174 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003788 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004912 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (+) 14414 | 0.003607 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.007588 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004167 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006254 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005255 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004722 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.004756 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.006199 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.008009 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016561 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005395 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.004000 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.005449 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005446 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004867 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004909 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003466 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.009597 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.012013 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008394 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008645 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.006105 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.008231 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013463 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008669 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005224 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004993 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.004639 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.006356 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004971 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005148 |
| 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003798 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004909 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003466 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.009597 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.012012 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008394 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008645 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.006105 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.008231 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016561 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005394 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.004000 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.005174 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (+) 17314 | 0.003607 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.007588 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004167 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006255 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005255 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004722 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.004756 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.006199 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.008008 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013463 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005223 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004993 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.005449 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005446 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.004639 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.006356 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004971 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005148 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008669 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004912 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004867 |
| 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003798 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.003397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.1970 % / 0.6426 %
||T1||/||T2|| : 10.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.690962 |
| 3 2 | 1 2 | 31 | | 0.690963 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021306 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3379 %
Double Excitation Contribution (+/-): 0.1721 % / 0.4900 %
||T1||/||T2|| : 12.2492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.679989 |
| 3 2 | 2 2 | 32 | | 0.679974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004501 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003831 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004500 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005509 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003831 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005510 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.003578 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003820 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.003868 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.008528 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005883 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014532 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006356 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.003618 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004009 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006402 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.004138 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005883 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014533 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006402 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.003577 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003819 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006358 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.004137 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.003869 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.008528 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.003618 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004010 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004555 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004473 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004307 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.009561 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004556 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.003647 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004483 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.008710 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.009560 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.003647 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004095 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004484 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.003469 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003689 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003338 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004307 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.003469 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004088 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003689 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.003837 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003339 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003735 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004473 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003347 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006644 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008536 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.004114 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.012550 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.009083 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006275 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004635 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004425 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003341 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005524 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003373 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.004125 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003524 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003607 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004369 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007790 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.006644 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003400 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005923 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005364 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.003746 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.004085 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.003971 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004986 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005043 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003597 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003465 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003514 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | 0.003324 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003752 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.003997 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005765 |
| 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003268 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004350 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004250 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011180 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004153 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003256 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003991 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.007290 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.011299 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004939 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007260 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003299 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005347 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003751 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004370 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004350 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004250 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003347 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006644 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008536 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.004114 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.012553 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.009084 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.003997 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007790 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.006644 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003400 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005922 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005364 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.003746 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.004086 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.003971 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005765 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006275 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004634 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003342 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005524 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.007290 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.011300 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004940 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007260 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003299 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005347 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003607 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011179 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004153 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003257 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003991 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003268 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004986 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004425 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005043 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003524 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003597 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003465 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003373 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.004125 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003514 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | 0.003324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3425626224255325
Iter. 1: Coupled cluster CCSD energy : -460.3555291900720476
Iter. 2: Coupled cluster CCSD energy : -460.3604370309503793
Iter. 3: Coupled cluster CCSD energy : -460.3603623206695374
Iter. 4: Coupled cluster CCSD energy : -460.3603812013816423
Iter. 5: Coupled cluster CCSD energy : -460.3603882871261703
Iter. 6: Coupled cluster CCSD energy : -460.3603883779256876
Iter. 7: Coupled cluster CCSD energy : -460.3603884933279460
Iter. 8: Coupled cluster CCSD energy : -460.3603885568356304
Iter. 9: Coupled cluster CCSD energy : -460.3603885239380702
Iter. 10: Coupled cluster CCSD energy : -460.3603885158901790
CCSD energy converged to within 0.10D-07 is -460.360388515890
Final 2-norm of the CC vector function: 5.29392118D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3425626224
Total CCSD energy: -460.3603885159
+--------------------------------------------+
! 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: 22660
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 0.4243009285 11.5458155864
2 0.5987366211 16.2924522368
3 0.6112950497 16.6341844626
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.936087587376392
@@ 1 2 -459.761651894809859
@@ 1 3 -459.749093466207228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5432 %
Double Excitation Contribution : 4.4568 %
||T1||/||T2|| : 4.6301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.944890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.043236 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.075850 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.052926 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.043557 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.043167 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.043167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4205 %
Double Excitation Contribution : 3.5795 %
||T1||/||T2|| : 5.1901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.685279 |
| 3 3 | 1 2 | 136 | | -0.685279 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.050163 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.050163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0536 %
Double Excitation Contribution : 4.9464 %
||T1||/||T2|| : 4.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.847382 |
| 1 1 | 3 5 | 87 | | 0.221905 |
| 2 2 | 2 2 | 117 | | -0.275858 |
| 3 3 | 2 2 | 137 | | -0.275858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.057243 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.075732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044481
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.3029061494 8.2424956122
2 0.5514434392 15.0055392939
3 0.5604944771 15.2518305640
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.057482366441775
@@ 1 2 -459.808945076700354
@@ 1 3 -459.799894038786647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2308 %
Double Excitation Contribution (+/-): 0.1556 % / 0.6136 %
||T1||/||T2|| : 11.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.923101 |
| 1 1 | 2 5 | 86 | | -0.302356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.018094 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023335 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019331 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2280 %
Double Excitation Contribution (+/-): 0.2335 % / 0.5385 %
||T1||/||T2|| : 11.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.659281 |
| 3 3 | 1 2 | 136 | | 0.659282 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019368 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019368 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.2030 % / 0.7396 %
||T1||/||T2|| : 10.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.274402 |
| 1 1 | 2 5 | 86 | | 0.840198 |
| 2 2 | 2 2 | 117 | | 0.228694 |
| 3 3 | 2 2 | 137 | | 0.228693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.023736 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.019922 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.019922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2487233435 6.7681064619
2 0.4743867550 12.9087202546
3 0.5506437439 14.9837784775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.111665172390985
@@ 2 2 -459.886001760883005
@@ 2 3 -459.809744772009481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0652 %
Double Excitation Contribution : 5.9348 %
||T1||/||T2|| : 3.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.937003 |
| 1 2 | 2 2 | 73 | | -0.195704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.050995 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.057831 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.121952 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.054308 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0229 %
Double Excitation Contribution : 4.9771 %
||T1||/||T2|| : 4.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.924724 |
| 1 2 | 3 2 | 74 | | 0.200062 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.085235 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.072977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7098 %
Double Excitation Contribution : 4.2902 %
||T1||/||T2|| : 4.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.952970 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.047969 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080212 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051735 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.041951 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.041951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041426
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2279734817 6.2034740010
2 0.4543959824 12.3647436604
3 0.5351796653 14.5629794942
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.132415034162477
@@ 2 2 -459.905992533496487
@@ 2 3 -459.825208850578235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6179 %
Double Excitation Contribution (+/-): 0.1775 % / 1.2047 %
||T1||/||T2|| : 8.4470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.946886 |
| 1 2 | 2 2 | 73 | | -0.240264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.028283 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.051662 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.025909 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.2640 % / 1.0299 %
||T1||/||T2|| : 8.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.218993 |
| 1 2 | 2 2 | 73 | | 0.913363 |
| 1 2 | 3 2 | 74 | | 0.278718 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.027864 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.041749 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.2252 % / 0.9764 %
||T1||/||T2|| : 9.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.259875 |
| 1 2 | 3 2 | 74 | | 0.948174 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.031206 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030015 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2487233435 6.7681064619
2 0.4743867550 12.9087202546
3 0.5506437439 14.9837784775
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.111665172390985
@@ 3 2 -459.886001760883005
@@ 3 3 -459.809744772009481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0652 %
Double Excitation Contribution : 5.9348 %
||T1||/||T2|| : 3.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.937003 |
| 1 3 | 2 2 | 81 | | -0.195704 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.057831 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.121952 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.054308 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050102 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.050995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0229 %
Double Excitation Contribution : 4.9771 %
||T1||/||T2|| : 4.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.924724 |
| 1 3 | 3 2 | 82 | | 0.200062 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.072977 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.085235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7098 %
Double Excitation Contribution : 4.2902 %
||T1||/||T2|| : 4.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.952970 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.041951 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.047969 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.041951 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051735 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041426
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2279734817 6.2034740010
2 0.4543959824 12.3647436604
3 0.5351796653 14.5629794942
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.132415034162477
@@ 3 2 -459.905992533496487
@@ 3 3 -459.825208850578235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6179 %
Double Excitation Contribution (+/-): 0.1775 % / 1.2047 %
||T1||/||T2|| : 8.4470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.946886 |
| 1 3 | 2 2 | 81 | | -0.240264 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.051662 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.025909 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023845 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.028283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.2640 % / 1.0299 %
||T1||/||T2|| : 8.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.218993 |
| 1 3 | 2 2 | 81 | | 0.913363 |
| 1 3 | 3 2 | 82 | | 0.278718 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024570 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.027864 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.041749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.2252 % / 0.9764 %
||T1||/||T2|| : 9.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.259875 |
| 1 3 | 3 2 | 82 | | 0.948174 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.031206 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026559 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.5987366879 16.2924540539
2 0.6002141998 16.3326591981
3 0.6403814387 17.4256653707
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.761651828031063
@@ 4 2 -459.760174316126040
@@ 4 3 -459.720007077141815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8228 %
Double Excitation Contribution : 4.1772 %
||T1||/||T2|| : 4.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683151 |
| 3 2 | 1 2 | 31 | | 0.683153 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.055683 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044333 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.055683 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195778
Printed all double excitations greater than 0.040876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0006 %
Double Excitation Contribution : 3.9994 %
||T1||/||T2|| : 4.8994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.677047 |
| 3 2 | 1 2 | 31 | | -0.677047 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.041642 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.041642 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.041642 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.041642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8378 %
Double Excitation Contribution : 4.1622 %
||T1||/||T2|| : 4.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.674446 |
| 3 2 | 2 2 | 32 | | 0.674418 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.010126 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.008441 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.010126 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010932 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.008441 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010934 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009471 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009472 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012609 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016310 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039223 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.017698 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009277 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039223 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009277 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009892 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017163 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.009892 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017163 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.013323 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039224 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.009892 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009278 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017163 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012610 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.013324 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016311 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039224 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009892 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.017699 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009278 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017163 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.034166 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012971 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.014802 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.009742 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.034167 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.034167 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012971 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012971 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.014802 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.014802 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.034166 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012971 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.014802 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.009743 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.009743 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.009743 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026609 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026608 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013202 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.017934 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.013018 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.010391 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.015945 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010781 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.010976 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.011694 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.011613 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014093 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011635 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.010327 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.010976 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.008839 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.012767 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.009404 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.015946 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026608 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.010976 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.009384 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.011694 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.014031 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013292 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.030031 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.010391 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.009191 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.015945 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010308 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.027452 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.016899 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.012825 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.015945 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.009385 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.011694 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.011613 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.014031 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013292 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026609 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013202 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.017935 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.011694 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014093 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011636 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.010327 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.010976 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.013018 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.010391 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.015946 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.027453 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.016900 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.012825 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.015945 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010781 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.030032 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.010391 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.009191 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.015946 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010308 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.008839 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.012768 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.009405 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.015946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195794
Printed all double excitations greater than 0.008161
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5796929012 15.7742462594
2 0.6015279938 16.3684093517
3 0.6154718300 16.7478404359
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.780695614652984
@@ 4 2 -459.758860522112741
@@ 4 3 -459.744916685912813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0116 %
Double Excitation Contribution (+/-): 0.1812 % / 0.8071 %
||T1||/||T2|| : 10.0088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.682404 |
| 3 2 | 1 2 | 31 | | 0.682404 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011181 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005942 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005335 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005942 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004581 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005335 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011181 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004581 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.006033 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007764 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.011970 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.007124 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007292 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.016797 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.005663 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.004614 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.005304 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.005543 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008268 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007292 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.016797 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.004614 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.005304 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.005663 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.006033 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.005543 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007764 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008268 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.011970 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.007124 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006877 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.007668 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.013285 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006877 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.005825 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005499 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.007668 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.006758 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012797 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.013285 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006069 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.005825 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.005963 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.005963 |
| 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | 0.004121 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.008211 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004409 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.009891 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004249 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005857 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005857 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004138 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.005749 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.005267 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.011976 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019473 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006162 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005502 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.005937 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005157 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005350 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004611 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.009844 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.015409 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008602 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.009733 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.006089 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.010092 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | -0.004444 |
| 2 1 3 1 | 10 11 2 4 | 60 74 | (-) 14440 | 0.004040 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.015168 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007598 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005310 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006801 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004288 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.004338 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.007045 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004598 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005534 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004611 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.009844 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.015409 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008602 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.009733 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.006089 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.010092 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | 0.004444 |
| 4 2 1 2 | 4 8 5 2 | 20 123 | (-) 17340 | 0.004040 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019473 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006162 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005502 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004288 |
| 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | -0.004121 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.008211 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.009891 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004249 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005857 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005857 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004138 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.005749 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.005267 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.011976 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.015168 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005310 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006801 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.005937 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005157 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.004338 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.007045 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004598 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005534 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007598 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004409 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.003977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7628 %
Double Excitation Contribution (+/-): 0.1910 % / 1.0463 %
||T1||/||T2|| : 8.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.689746 |
| 3 2 | 1 2 | 31 | | 0.689746 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026529 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0128 %
Double Excitation Contribution (+/-): 0.1496 % / 0.8376 %
||T1||/||T2|| : 10.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.678366 |
| 3 2 | 2 2 | 32 | | 0.678366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004925 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.004080 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004925 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.006076 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.004080 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.006076 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | (-) 4143 | 0.003977 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | (-) 4242 | -0.003977 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004776 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.006508 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004750 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.009319 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005883 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019811 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004670 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.012723 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005672 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.004469 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004645 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.004561 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008048 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.007989 |
| 1 2 3 1 | 15 3 1 5 | 73 43 | (-) 4273 | 0.003981 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005883 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019811 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.004561 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004670 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008048 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004776 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.006508 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.012723 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.007989 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004750 |
| 3 1 1 2 | 3 10 5 2 | 43 81 | (-) 8043 | -0.003982 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005672 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.009319 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.004469 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004645 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004606 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004999 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004266 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.018928 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004606 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.007078 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.007992 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005795 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.018928 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.007078 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.007992 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.005069 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003993 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004266 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.005069 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003993 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.004060 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004999 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.007070 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.013913 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.006694 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.011358 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.008653 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006485 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.005172 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004280 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.008127 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005484 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007715 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.006981 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005355 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005775 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004262 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.005294 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.005443 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004780 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004442 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.005048 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005113 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004174 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004138 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.007125 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.006804 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.014715 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005620 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006073 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.013244 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.008172 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006183 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.005048 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005484 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.007125 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.006804 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.007070 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.013913 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.006694 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.011358 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.008653 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005113 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004138 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007715 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.006981 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005355 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005775 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004262 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.005294 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.005443 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004174 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006485 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.005172 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.008127 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006073 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.013244 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.008172 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006183 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.014715 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005620 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004780 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004280 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.003974
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3603885158901790
Iter. 1: Coupled cluster CC3 energy : -460.3689526743949045
Iter. 2: Coupled cluster CC3 energy : -460.3693248961295694
Iter. 3: Coupled cluster CC3 energy : -460.3694889473377998
Iter. 4: Coupled cluster CC3 energy : -460.3694995322224486
Iter. 5: Coupled cluster CC3 energy : -460.3694958634651471
Iter. 6: Coupled cluster CC3 energy : -460.3694957853891196
Iter. 7: Coupled cluster CC3 energy : -460.3694958401404733
Iter. 8: Coupled cluster CC3 energy : -460.3694957556442660
Iter. 9: Coupled cluster CC3 energy : -460.3694957547119770
CC3 energy converged to within 0.10D-07 is -460.369495754712
Final 2-norm of the CC vector function: 3.54514148D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3603885159
Total CC3 energy: -460.3694957547
+--------------------------------------------+
! 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: 22660
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= 0.611295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4211315054 11.4595711963
2 0.5966701202 16.2362198863
3 0.6087451697 16.5647986979
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.948364249312874
@@ 1 2 -459.772825634551225
@@ 1 3 -459.760750585039887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6597 %
Double Excitation Contribution : 5.3403 %
||T1||/||T2|| : 4.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047041 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.089030 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057679 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048933 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047581 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.194586
Printed all double excitations greater than 0.046218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4762 %
Double Excitation Contribution : 4.5238 %
||T1||/||T2|| : 4.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.682984 |
| 3 3 | 1 2 | 136 | | -0.682984 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054670 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2749 %
Double Excitation Contribution : 6.7251 %
||T1||/||T2|| : 3.7242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.840786 |
| 1 1 | 3 5 | 87 | | 0.214466 |
| 2 2 | 2 2 | 117 | | -0.273832 |
| 3 3 | 2 2 | 137 | | -0.273832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062666 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.100602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.193158
Printed all double excitations greater than 0.051866
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= 0.608745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421135 11.459664
2 0.596672 16.236262
3 0.608749 16.564902
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.760746786654238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6597 %
Double Excitation Contribution : 5.3403 %
||T1||/||T2|| : 4.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047041 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.089029 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057679 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048932 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047581 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.194586
Printed all double excitations greater than 0.046218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4762 %
Double Excitation Contribution : 4.5238 %
||T1||/||T2|| : 4.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.682984 |
| 3 3 | 1 2 | 136 | | -0.682984 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054670 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2748 %
Double Excitation Contribution : 6.7252 %
||T1||/||T2|| : 3.7242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.840787 |
| 1 1 | 3 5 | 87 | | 0.214466 |
| 2 2 | 2 2 | 117 | | -0.273833 |
| 3 3 | 2 2 | 137 | | -0.273833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062666 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.100602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.193158
Printed all double excitations greater than 0.051866
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= 0.596672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421160 11.460342
2 0.596689 16.236734
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.772806753190650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6638 %
Double Excitation Contribution : 5.3362 %
||T1||/||T2|| : 4.2119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047021 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.088979 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057655 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048921 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047556 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.194591
Printed all double excitations greater than 0.046200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4868 %
Double Excitation Contribution : 4.5132 %
||T1||/||T2|| : 4.5997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.683022 |
| 3 3 | 1 2 | 136 | | -0.683022 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054642 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042489
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421488 11.469266
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421487 11.469255
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 -459.948008369936645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7270 %
Double Excitation Contribution : 5.2730 %
||T1||/||T2|| : 4.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.046770 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.088010 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057354 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048616 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047283 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194656
Printed all double excitations greater than 0.045926
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.560494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3029933882 8.2448695003
2 0.5506241603 14.9832455815
3 0.5594280176 15.2228107242
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.066502366478176
@@ 1 2 -459.818871594400775
@@ 1 3 -459.810067737129941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1107 %
Double Excitation Contribution (+/-): 0.1801 % / 0.7092 %
||T1||/||T2|| : 10.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.923134 |
| 1 1 | 2 5 | 86 | | -0.301110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020393 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025572 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021082 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0849 %
Double Excitation Contribution (+/-): 0.2757 % / 0.6394 %
||T1||/||T2|| : 10.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.656540 |
| 3 3 | 1 2 | 136 | | 0.656541 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023246 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023246 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2474 % / 0.8642 %
||T1||/||T2|| : 9.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.271513 |
| 1 1 | 2 5 | 86 | | 0.838087 |
| 2 2 | 2 2 | 117 | | 0.222629 |
| 3 3 | 2 2 | 137 | | 0.222628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.026704 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.021367 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.021367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021087
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= 0.559428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302993 8.244868
2 0.550624 14.983242
3 0.559428 15.222812
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.810067693943836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1107 %
Double Excitation Contribution (+/-): 0.1801 % / 0.7092 %
||T1||/||T2|| : 10.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.923134 |
| 1 1 | 2 5 | 86 | | -0.301109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020393 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025572 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021082 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0849 %
Double Excitation Contribution (+/-): 0.2757 % / 0.6394 %
||T1||/||T2|| : 10.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.656540 |
| 3 3 | 1 2 | 136 | | 0.656540 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023246 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023246 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2474 % / 0.8642 %
||T1||/||T2|| : 9.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.271512 |
| 1 1 | 2 5 | 86 | | 0.838088 |
| 2 2 | 2 2 | 117 | | 0.222629 |
| 3 3 | 2 2 | 137 | | 0.222629 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.026704 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.021367 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.021367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021087
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= 0.550624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302993 8.244857
2 0.550623 14.983216
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.818872671649615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1107 %
Double Excitation Contribution (+/-): 0.1801 % / 0.7092 %
||T1||/||T2|| : 10.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.923134 |
| 1 1 | 2 5 | 86 | | -0.301109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020393 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025572 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021082 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0849 %
Double Excitation Contribution (+/-): 0.2757 % / 0.6394 %
||T1||/||T2|| : 10.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.656540 |
| 3 3 | 1 2 | 136 | | 0.656540 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023246 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023246 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019132
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303185 8.250077
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303185 8.250077
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.066311006435626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1779 % / 0.7010 %
||T1||/||T2|| : 10.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.923167 |
| 1 1 | 2 5 | 86 | | -0.301142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020167 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025380 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020947 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.550644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443398392 6.6488252431
2 0.4718343990 12.8392671147
3 0.5481841340 14.9168490887
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.125155915481628
@@ 2 2 -459.897661355710284
@@ 2 3 -459.821311620690949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6202 %
Double Excitation Contribution : 7.3798 %
||T1||/||T2|| : 3.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928658 |
| 1 2 | 2 2 | 73 | | -0.198705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056916 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062940 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.146771 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.063016 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8024 %
Double Excitation Contribution : 6.1976 %
||T1||/||T2|| : 3.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.196497 |
| 1 2 | 2 2 | 73 | | 0.918507 |
| 1 2 | 3 2 | 74 | | 0.197657 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.105450 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.052134 |
| 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | 0.049825 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.082818 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.052153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7622 %
Double Excitation Contribution : 5.2378 %
||T1||/||T2|| : 4.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.948116 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.069323 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087861 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045772
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= 0.548184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244344 6.648942
2 0.471834 12.839269
3 0.548186 14.916892
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.821310046168378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6202 %
Double Excitation Contribution : 7.3798 %
||T1||/||T2|| : 3.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928661 |
| 1 2 | 2 2 | 73 | | -0.198696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056916 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062940 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.146771 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.063016 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8024 %
Double Excitation Contribution : 6.1976 %
||T1||/||T2|| : 3.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.196484 |
| 1 2 | 2 2 | 73 | | 0.918511 |
| 1 2 | 3 2 | 74 | | 0.197652 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.105450 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.052134 |
| 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | 0.049826 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.082818 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.052153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7622 %
Double Excitation Contribution : 5.2378 %
||T1||/||T2|| : 4.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.948119 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.069323 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087862 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045772
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= 0.471834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244510 6.653449
2 0.471914 12.841431
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.897581828721911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6694 %
Double Excitation Contribution : 7.3306 %
||T1||/||T2|| : 3.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928965 |
| 1 2 | 2 2 | 73 | | -0.198524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056660 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062809 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.145904 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.062760 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8465 %
Double Excitation Contribution : 6.1535 %
||T1||/||T2|| : 3.9052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.196339 |
| 1 2 | 2 2 | 73 | | 0.918779 |
| 1 2 | 3 2 | 74 | | 0.197647 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.104704 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.051917 |
| 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | 0.049693 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.082440 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.051851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193749
Printed all double excitations greater than 0.049613
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244971 6.665997
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244970 6.665978
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.124525562149586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7932 %
Double Excitation Contribution : 7.2068 %
||T1||/||T2|| : 3.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.929729 |
| 1 2 | 2 2 | 73 | | -0.198101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056048 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062464 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.143705 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.062105 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192658
Printed all double excitations greater than 0.053691
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.535180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2250827506 6.1248132068
2 0.4526822531 12.3181107151
3 0.5329495169 14.5022940693
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.144413004067871
@@ 2 2 -459.916813501575291
@@ 2 3 -459.836546237797791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2921 %
Double Excitation Contribution (+/-): 0.2143 % / 1.4937 %
||T1||/||T2|| : 7.5863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.944660 |
| 1 2 | 2 2 | 73 | | -0.242011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032018 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.062517 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029908 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.3616 % / 1.2925 %
||T1||/||T2|| : 7.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.221148 |
| 1 2 | 2 2 | 73 | | 0.912424 |
| 1 2 | 3 2 | 74 | | 0.275977 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.035916 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.051417 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027828 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4208 %
Double Excitation Contribution (+/-): 0.2811 % / 1.2981 %
||T1||/||T2|| : 7.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.259918 |
| 1 2 | 3 2 | 74 | | 0.946237 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.049846 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033254 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025133
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= 0.532950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225082 6.124801
2 0.452679 12.318017
3 0.532948 14.502261
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.836547439184471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2921 %
Double Excitation Contribution (+/-): 0.2143 % / 1.4937 %
||T1||/||T2|| : 7.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.944662 |
| 1 2 | 2 2 | 73 | | -0.242002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032019 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.062517 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029908 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.3616 % / 1.2925 %
||T1||/||T2|| : 7.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.221135 |
| 1 2 | 2 2 | 73 | | 0.912432 |
| 1 2 | 3 2 | 74 | | 0.275963 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.035916 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.051417 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027828 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4208 %
Double Excitation Contribution (+/-): 0.2811 % / 1.2981 %
||T1||/||T2|| : 7.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.259897 |
| 1 2 | 3 2 | 74 | | 0.946244 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.049845 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033254 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025133
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= 0.452679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225217 6.128458
2 0.452741 12.319707
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.916754857465719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3036 %
Double Excitation Contribution (+/-): 0.2128 % / 1.4835 %
||T1||/||T2|| : 7.6125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.944773 |
| 1 2 | 2 2 | 73 | | -0.241845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031854 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.062134 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029804 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3602 %
Double Excitation Contribution (+/-): 0.3573 % / 1.2825 %
||T1||/||T2|| : 7.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.220990 |
| 1 2 | 2 2 | 73 | | 0.912548 |
| 1 2 | 3 2 | 74 | | 0.275931 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.035571 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.051051 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027700 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025611
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225572 6.138138
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225572 6.138138
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.143923338778052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3326 %
Double Excitation Contribution (+/-): 0.2097 % / 1.4577 %
||T1||/||T2|| : 7.6794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.945023 |
| 1 2 | 2 2 | 73 | | -0.241511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031480 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.061110 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029490 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025826
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.550644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443398392 6.6488252431
2 0.4718343990 12.8392671147
3 0.5481841340 14.9168490887
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.125155915481628
@@ 3 2 -459.897661355710284
@@ 3 3 -459.821311620690949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6202 %
Double Excitation Contribution : 7.3798 %
||T1||/||T2|| : 3.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928658 |
| 1 3 | 2 2 | 81 | | -0.198705 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062940 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.146771 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.063016 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056742 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8024 %
Double Excitation Contribution : 6.1976 %
||T1||/||T2|| : 3.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.196497 |
| 1 3 | 2 2 | 81 | | 0.918507 |
| 1 3 | 3 2 | 82 | | 0.197657 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.052153 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.082818 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.105450 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.052134 |
| 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | 0.049825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7622 %
Double Excitation Contribution : 5.2378 %
||T1||/||T2|| : 4.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.948116 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.069323 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058738 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045772
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= 0.548184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244344 6.648942
2 0.471834 12.839269
3 0.548186 14.916892
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.821310046168378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6202 %
Double Excitation Contribution : 7.3798 %
||T1||/||T2|| : 3.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928661 |
| 1 3 | 2 2 | 81 | | -0.198696 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062940 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.146771 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.063016 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056742 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8024 %
Double Excitation Contribution : 6.1976 %
||T1||/||T2|| : 3.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.196484 |
| 1 3 | 2 2 | 81 | | 0.918511 |
| 1 3 | 3 2 | 82 | | 0.197652 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.052153 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.082818 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.105450 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.052134 |
| 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | 0.049826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7622 %
Double Excitation Contribution : 5.2378 %
||T1||/||T2|| : 4.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.948119 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.069323 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058738 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045772
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= 0.471834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244510 6.653449
2 0.471914 12.841431
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.897581828721911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6694 %
Double Excitation Contribution : 7.3306 %
||T1||/||T2|| : 3.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928965 |
| 1 3 | 2 2 | 81 | | -0.198524 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062809 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.145904 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.062760 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056563 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8465 %
Double Excitation Contribution : 6.1535 %
||T1||/||T2|| : 3.9052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.196339 |
| 1 3 | 2 2 | 81 | | 0.918779 |
| 1 3 | 3 2 | 82 | | 0.197647 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.051851 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.082440 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.104704 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.051917 |
| 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | 0.049693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193749
Printed all double excitations greater than 0.049613
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244971 6.665997
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244970 6.665978
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.124525562149586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7932 %
Double Excitation Contribution : 7.2068 %
||T1||/||T2|| : 3.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.929729 |
| 1 3 | 2 2 | 81 | | -0.198101 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062464 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.143705 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.062105 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056089 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192658
Printed all double excitations greater than 0.053691
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.535180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2250827506 6.1248132068
2 0.4526822531 12.3181107151
3 0.5329495169 14.5022940693
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.144413004067928
@@ 3 2 -459.916813501575291
@@ 3 3 -459.836546237797791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2921 %
Double Excitation Contribution (+/-): 0.2143 % / 1.4937 %
||T1||/||T2|| : 7.5863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.944660 |
| 1 3 | 2 2 | 81 | | -0.242011 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.062517 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029908 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026935 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.3616 % / 1.2925 %
||T1||/||T2|| : 7.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.221148 |
| 1 3 | 2 2 | 81 | | 0.912424 |
| 1 3 | 3 2 | 82 | | 0.275977 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026292 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027828 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.035916 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.051417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4208 %
Double Excitation Contribution (+/-): 0.2811 % / 1.2981 %
||T1||/||T2|| : 7.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.259918 |
| 1 3 | 3 2 | 82 | | 0.946237 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.049846 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030103 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025133
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= 0.532950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225082 6.124801
2 0.452679 12.318017
3 0.532948 14.502261
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.836547439184471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2921 %
Double Excitation Contribution (+/-): 0.2143 % / 1.4937 %
||T1||/||T2|| : 7.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.944662 |
| 1 3 | 2 2 | 81 | | -0.242002 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.062517 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029908 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026936 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.3616 % / 1.2925 %
||T1||/||T2|| : 7.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.221135 |
| 1 3 | 2 2 | 81 | | 0.912432 |
| 1 3 | 3 2 | 82 | | 0.275963 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026292 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027828 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.035916 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.051417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4208 %
Double Excitation Contribution (+/-): 0.2811 % / 1.2981 %
||T1||/||T2|| : 7.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.259897 |
| 1 3 | 3 2 | 82 | | 0.946244 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.049845 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030103 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025133
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= 0.452679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225217 6.128458
2 0.452741 12.319707
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.916754857465719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3036 %
Double Excitation Contribution (+/-): 0.2128 % / 1.4835 %
||T1||/||T2|| : 7.6125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.944773 |
| 1 3 | 2 2 | 81 | | -0.241845 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.062134 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029804 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026854 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3602 %
Double Excitation Contribution (+/-): 0.3573 % / 1.2825 %
||T1||/||T2|| : 7.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.220990 |
| 1 3 | 2 2 | 81 | | 0.912548 |
| 1 3 | 3 2 | 82 | | 0.275931 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026142 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027700 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.035571 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.051051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025611
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225572 6.138138
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225572 6.138138
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.143923338778052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3326 %
Double Excitation Contribution (+/-): 0.2097 % / 1.4577 %
||T1||/||T2|| : 7.6794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.945023 |
| 1 3 | 2 2 | 81 | | -0.241511 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.061110 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029490 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026628 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025826
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.640381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5966322974 16.2351906779
2 0.5983800954 16.2827506800
3 0.6392396206 17.3945949172
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.772863457265828
@@ 4 2 -459.771115659294082
@@ 4 3 -459.730256134156264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6042 %
Double Excitation Contribution : 5.3958 %
||T1||/||T2|| : 4.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.679880 |
| 3 2 | 1 2 | 31 | | 0.679880 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.059435 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059173 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049797 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059173 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675286 |
| 3 2 | 1 2 | 31 | | -0.675286 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.046684 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.046684 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.046684 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1153 %
Double Excitation Contribution : 4.8847 %
||T1||/||T2|| : 4.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.672450 |
| 3 2 | 2 2 | 32 | | 0.672449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.010224 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.008864 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.010224 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011221 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.008864 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011221 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009461 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009461 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.014133 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017834 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041354 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018231 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009445 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041354 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009445 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.010651 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017439 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.010651 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017439 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.013327 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041354 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.010651 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009445 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017439 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.014133 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.013327 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017834 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041354 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010651 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018231 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009445 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017439 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.041599 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015591 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.016960 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.010339 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.041599 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.041598 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015590 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015590 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.016960 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.016960 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.041598 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015591 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.016960 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.010339 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.010339 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.010339 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.028211 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.028211 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013797 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.023289 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.015164 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012320 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016014 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010919 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011080 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012960 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.011445 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.017159 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013448 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.010891 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011080 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009887 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.014215 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.009569 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016014 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.028211 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011080 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.010382 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012960 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015203 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014401 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.032929 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012320 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.009280 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.009419 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016014 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010403 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.030443 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018472 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.013857 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016014 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.010381 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012960 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.011445 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015203 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014401 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.028211 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013797 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.023289 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012960 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.017159 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.013448 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.010891 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011080 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.015164 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012320 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016014 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.030443 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018472 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.013857 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016014 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010919 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.032929 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012320 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.009280 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.009419 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016014 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010403 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009887 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.014215 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.009569 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.008841
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= 0.639240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596633 16.235220
2 0.598381 16.282776
3 0.639240 17.394618
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.730255295568782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6042 %
Double Excitation Contribution : 5.3958 %
||T1||/||T2|| : 4.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.679880 |
| 3 2 | 1 2 | 31 | | 0.679880 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.059435 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059173 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049797 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059173 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2717 %
Double Excitation Contribution : 4.7283 %
||T1||/||T2|| : 4.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675288 |
| 3 2 | 1 2 | 31 | | -0.675288 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.046683 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.046683 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.046683 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1153 %
Double Excitation Contribution : 4.8847 %
||T1||/||T2|| : 4.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.672450 |
| 3 2 | 2 2 | 32 | | 0.672449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.010224 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.008864 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.010224 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011221 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.008864 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011221 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009461 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009461 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.014132 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017833 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041353 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018231 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009445 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041353 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009445 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.010651 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017439 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.010651 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017439 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.013326 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041353 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.010651 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009445 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017439 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.014132 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.013326 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017833 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041353 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010651 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018231 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009445 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017439 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.041601 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015591 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.016961 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.010339 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.041600 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.041600 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015591 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015591 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.016961 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.016961 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.041600 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015591 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.016961 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.010339 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.010339 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.010339 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.028211 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.028211 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013798 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.023287 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.015165 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012319 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016014 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010919 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011080 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012960 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.011446 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.017158 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013448 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.010891 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011080 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009886 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.014215 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.009569 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016014 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.028211 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011080 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.010383 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012960 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015203 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014401 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.032930 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012319 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.009280 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.009419 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016014 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010403 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.030441 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018471 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.013856 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016014 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.010383 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012960 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.011446 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015203 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014401 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.028211 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013798 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.023287 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012960 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.017158 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.013448 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.010891 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011080 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.015165 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012319 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016014 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.030441 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018471 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.013856 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016014 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010919 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.032930 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012319 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.009280 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.009419 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016014 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010403 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009886 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.014215 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.009569 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.008841
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= 0.598381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596687 16.236687
2 0.598420 16.283833
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.771075867769696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6506 %
Double Excitation Contribution : 5.3494 %
||T1||/||T2|| : 4.2064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.680038 |
| 3 2 | 1 2 | 31 | | 0.680038 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.057336 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059110 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049694 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059110 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194577
Printed all double excitations greater than 0.046258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2831 %
Double Excitation Contribution : 4.7169 %
||T1||/||T2|| : 4.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675329 |
| 3 2 | 1 2 | 31 | | -0.675329 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.046598 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.046598 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.046598 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.596687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596689 16.236729
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.772806915388514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6506 %
Double Excitation Contribution : 5.3494 %
||T1||/||T2|| : 4.2064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.680038 |
| 3 2 | 1 2 | 31 | | 0.680038 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.057336 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059110 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049694 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059110 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194577
Printed all double excitations greater than 0.046258
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.615472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782677462 15.7354658178
2 0.5980464597 16.2736719910
3 0.6076595882 16.5352585244
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.791228008523035
@@ 4 2 -459.771449294986894
@@ 4 3 -459.761836166475177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8221 %
Double Excitation Contribution (+/-): 0.2169 % / 0.9609 %
||T1||/||T2|| : 9.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683639 |
| 3 2 | 1 2 | 31 | | 0.683639 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022067 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6813 %
Double Excitation Contribution (+/-): 0.2244 % / 7.0943 %
||T1||/||T2|| : 3.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.675179 |
| 3 2 | 1 2 | 31 | | 0.675179 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.211472 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | -0.065808 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | -0.065808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2384 %
Double Excitation Contribution (+/-): 0.4113 % / 40.3503 %
||T1||/||T2|| : 1.2055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.477684 |
| 2 3 | 2 2 | 52 | | -0.258857 |
| 3 2 | 1 2 | 31 | | 0.477684 |
| 3 2 | 2 2 | 32 | | 0.258857 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.558943 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.141971 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.141971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.153933
Printed all double excitations greater than 0.127690
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= 0.607660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578266 15.735423
2 0.598129 16.275916
3 0.607951 16.543188
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= 0.607951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578266 15.735425
2 0.598126 16.275850
3 0.607941 16.542920
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.761554628401313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8221 %
Double Excitation Contribution (+/-): 0.2169 % / 0.9609 %
||T1||/||T2|| : 9.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683639 |
| 3 2 | 1 2 | 31 | | 0.683639 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022067 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0658 %
Double Excitation Contribution (+/-): 0.2245 % / 6.7096 %
||T1||/||T2|| : 3.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.676394 |
| 3 2 | 1 2 | 31 | | 0.676394 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.204274 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | -0.063966 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | -0.063966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8509 %
Double Excitation Contribution (+/-): 0.4144 % / 41.7347 %
||T1||/||T2|| : 1.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.468921 |
| 2 3 | 2 2 | 52 | | -0.261483 |
| 3 2 | 1 2 | 31 | | 0.468921 |
| 3 2 | 2 2 | 32 | | 0.261483 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.568516 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.144856 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.144856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.152120
Printed all double excitations greater than 0.129845
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= 0.598126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578283 15.735876
2 0.598225 16.278518
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.771271196652378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.2167 % / 0.9601 %
||T1||/||T2|| : 9.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683643 |
| 3 2 | 1 2 | 31 | | 0.683643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022057 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5204 %
Double Excitation Contribution (+/-): 0.2247 % / 6.2549 %
||T1||/||T2|| : 3.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.677816 |
| 3 2 | 1 2 | 31 | | 0.677816 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.195456 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | -0.061654 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | -0.061654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193412
Printed all double excitations greater than 0.050910
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578279 15.735775
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.791216658793758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.2167 % / 0.9601 %
||T1||/||T2|| : 9.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683643 |
| 3 2 | 1 2 | 31 | | 0.683643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022057 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0941353486
Total MP2 energy: -460.3415404989
Total CC2 energy: -460.3425626224
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4270150 | 11.61967 | 93718.959 | 97.08 |
| ^1A1 | 2 | 0.6042456 | 16.44236 | 132616.575 | 97.68 |
| ^1A1 | 3 | 0.6165789 | 16.77797 | 135323.430 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3050114 | 8.29978 | 66942.273 | 99.44 |
| ^3A1 | 2 | 0.5539533 | 15.07384 | 121578.689 | 99.44 |
| ^3A1 | 3 | 0.5630027 | 15.32008 | 123564.800 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2538961 | 6.90886 | 55723.756 | 96.38 |
| ^1B1 | 2 | 0.4774452 | 12.99194 | 104787.106 | 96.35 |
| ^1B1 | 3 | 0.5550914 | 15.10480 | 121828.469 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2311394 | 6.28962 | 50729.242 | 99.05 |
| ^3B1 | 2 | 0.4565513 | 12.42339 | 100201.427 | 98.93 |
| ^3B1 | 3 | 0.5386075 | 14.65626 | 118210.683 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2538961 | 6.90886 | 55723.756 | 96.38 |
| ^1B2 | 2 | 0.4774452 | 12.99194 | 104787.106 | 96.35 |
| ^1B2 | 3 | 0.5550914 | 15.10480 | 121828.469 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2311394 | 6.28962 | 50729.242 | 99.05 |
| ^3B2 | 2 | 0.4565513 | 12.42339 | 100201.427 | 98.93 |
| ^3B2 | 3 | 0.5386075 | 14.65626 | 118210.683 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6042457 | 16.44236 | 132616.597 | 97.28 |
| ^1A2 | 2 | 0.6062217 | 16.49613 | 133050.290 | 97.40 |
| ^1A2 | 3 | 0.6478986 | 17.63022 | 142197.303 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5835634 | 15.87957 | 128077.366 | 99.28 |
| ^3A2 | 2 | 0.6081430 | 16.54841 | 133471.957 | 99.16 |
| ^3A2 | 3 | 0.6203157 | 16.87965 | 136143.552 | 99.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9155476211
2 ^1A1 -459.7383170413
3 ^1A1 -459.7259837008
1 ^3A1 -460.0375511815
2 ^3A1 -459.7886093502
3 ^3A1 -459.7795599639
1 ^1B1 -460.0886665051
2 ^1B1 -459.8651174334
3 ^1B1 -459.7874712682
1 ^3B1 -460.1114231860
2 ^3B1 -459.8860113232
3 ^3B1 -459.8039551134
1 ^1B2 -460.0886665051
2 ^1B2 -459.8651174334
3 ^1B2 -459.7874712682
1 ^3B2 -460.1114231860
2 ^3B2 -459.8860113232
3 ^3B2 -459.8039551134
1 ^1A2 -459.7383169397
2 ^1A2 -459.7363408908
3 ^1A2 -459.6946640339
1 ^3A2 -459.7589991992
2 ^3A2 -459.7344196352
3 ^3A2 -459.7222469491
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3425626224
Total CCSD energy: -460.3603885159
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4243009 | 11.54582 | 93123.289 | 95.54 |
| ^1A1 | 2 | 0.5987366 | 16.29245 | 131407.498 | 96.42 |
| ^1A1 | 3 | 0.6112950 | 16.63418 | 134163.754 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3029061 | 8.24250 | 66480.215 | 99.23 |
| ^3A1 | 2 | 0.5514434 | 15.00554 | 121027.844 | 99.23 |
| ^3A1 | 3 | 0.5604945 | 15.25183 | 123014.318 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2487233 | 6.76811 | 54588.464 | 94.07 |
| ^1B1 | 2 | 0.4743868 | 12.90872 | 104115.857 | 95.02 |
| ^1B1 | 3 | 0.5506437 | 14.98378 | 120852.332 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2279735 | 6.20347 | 50034.395 | 98.62 |
| ^3B1 | 2 | 0.4543960 | 12.36474 | 99728.390 | 98.71 |
| ^3B1 | 3 | 0.5351797 | 14.56298 | 117458.359 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2487233 | 6.76811 | 54588.464 | 94.07 |
| ^1B2 | 2 | 0.4743868 | 12.90872 | 104115.857 | 95.02 |
| ^1B2 | 3 | 0.5506437 | 14.98378 | 120852.332 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2279735 | 6.20347 | 50034.395 | 98.62 |
| ^3B2 | 2 | 0.4543960 | 12.36474 | 99728.390 | 98.71 |
| ^3B2 | 3 | 0.5351797 | 14.56298 | 117458.359 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5987367 | 16.29245 | 131407.513 | 95.82 |
| ^1A2 | 2 | 0.6002142 | 16.33266 | 131731.789 | 96.00 |
| ^1A2 | 3 | 0.6403814 | 17.42567 | 140547.479 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5796929 | 15.77425 | 127227.885 | 99.01 |
| ^3A2 | 2 | 0.6015280 | 16.36841 | 132020.133 | 98.76 |
| ^3A2 | 3 | 0.6154718 | 16.74784 | 135080.452 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9360875874
2 ^1A1 -459.7616518948
3 ^1A1 -459.7490934662
1 ^3A1 -460.0574823664
2 ^3A1 -459.8089450767
3 ^3A1 -459.7998940388
1 ^1B1 -460.1116651724
2 ^1B1 -459.8860017609
3 ^1B1 -459.8097447720
1 ^3B1 -460.1324150342
2 ^3B1 -459.9059925335
3 ^3B1 -459.8252088506
1 ^1B2 -460.1116651724
2 ^1B2 -459.8860017609
3 ^1B2 -459.8097447720
1 ^3B2 -460.1324150342
2 ^3B2 -459.9059925335
3 ^3B2 -459.8252088506
1 ^1A2 -459.7616518280
2 ^1A2 -459.7601743161
3 ^1A2 -459.7200070771
1 ^3A2 -459.7806956147
2 ^3A2 -459.7588605221
3 ^3A2 -459.7449166859
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3603885159
Total CC3 energy: -460.3694957547
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4214874 | 11.46926 | 92505.788 | 94.73 |
| ^1A1 | 2 | 0.5966890 | 16.23673 | 130958.097 | 95.49 |
| ^1A1 | 3 | 0.6087490 | 16.56490 | 133604.954 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3031847 | 8.25008 | 66541.360 | 99.12 |
| ^3A1 | 2 | 0.5506231 | 14.98322 | 120847.797 | 99.08 |
| ^3A1 | 3 | 0.5594281 | 15.22281 | 122780.266 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2449702 | 6.66598 | 53764.742 | 92.79 |
| ^1B1 | 2 | 0.4719139 | 12.84143 | 103573.134 | 93.85 |
| ^1B1 | 3 | 0.5481857 | 14.91689 | 120312.855 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2255724 | 6.13814 | 49507.422 | 98.33 |
| ^3B1 | 2 | 0.4527409 | 12.31971 | 99365.141 | 98.36 |
| ^3B1 | 3 | 0.5329483 | 14.50226 | 116968.634 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2449702 | 6.66598 | 53764.742 | 92.79 |
| ^1B2 | 2 | 0.4719139 | 12.84143 | 103573.134 | 93.85 |
| ^1B2 | 3 | 0.5481857 | 14.91689 | 120312.855 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2255724 | 6.13814 | 49507.422 | 98.33 |
| ^3B2 | 2 | 0.4527409 | 12.31971 | 99365.141 | 98.36 |
| ^3B2 | 3 | 0.5329483 | 14.50226 | 116968.634 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5966888 | 16.23673 | 130958.062 | 94.65 |
| ^1A2 | 2 | 0.5984199 | 16.28383 | 131337.983 | 95.28 |
| ^1A2 | 3 | 0.6392405 | 17.39462 | 140297.063 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5782791 | 15.73577 | 126917.590 | 98.82 |
| ^3A2 | 2 | 0.5982246 | 16.27852 | 131295.113 | 93.52 |
| ^3A2 | 3 | 0.6079411 | 16.54292 | 133427.653 | 57.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9480083699
2 ^1A1 -459.7728067532
3 ^1A1 -459.7607467867
1 ^3A1 -460.0663110064
2 ^3A1 -459.8188726716
3 ^3A1 -459.8100676939
1 ^1B1 -460.1245255621
2 ^1B1 -459.8975818287
3 ^1B1 -459.8213100462
1 ^3B1 -460.1439233388
2 ^3B1 -459.9167548575
3 ^3B1 -459.8365474392
1 ^1B2 -460.1245255621
2 ^1B2 -459.8975818287
3 ^1B2 -459.8213100462
1 ^3B2 -460.1439233388
2 ^3B2 -459.9167548575
3 ^3B2 -459.8365474392
1 ^1A2 -459.7728069154
2 ^1A2 -459.7710758678
3 ^1A2 -459.7302552956
1 ^3A2 -459.7912166588
2 ^3A2 -459.7712711967
3 ^3A2 -459.7615546284
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5050.628 1280.209
Date and time (Linux) : Thu Jan 16 10:04:50 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 24 minutes 11 seconds
Total wall time used in DALTON: 21 minutes 20 seconds
Date and time (Linux) : Thu Jan 16 10:04:50 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink