loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-17.out

9036 lines
400 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 09:09:49 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 1.700
*******************************************************************
*********** 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 0.04762259 Isotope 1
1 : 0.00000000 0.00000000 -1.65237741 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 -1.6523774124
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.792767 0.000000 1.000000 0.000000
IC 0.792767 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 637487.44 MHz ( 21.264292 cm-1)
@ Nuclear repulsion energy : 10.000000000000 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 -0.84279342 -2.14216707 -7.14550021
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: 0.30 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
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
-0.256542 -0.222224 -0.052232 -0.014629
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 09:09:49 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 -459.704656844 1.98D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001429
@ MULPOP H 0.28; Cl -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.908703753 4.15D-01 -2.04D-01 5 2 2 0
Virial theorem: -V/T = 1.996124
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.920091281 1.06D-01 -1.14D-02 5 2 2 0
Virial theorem: -V/T = 1.997421
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.921204005 2.20D-02 -1.11D-03 5 2 2 0
Virial theorem: -V/T = 1.997174
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -459.921271683 2.46D-03 -6.77D-05 5 2 2 0
Virial theorem: -V/T = 1.997177
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -459.921272538 2.55D-04 -8.55D-07 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -459.921272546 2.60D-05 -7.92D-09 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -459.921272546 7.28D-06 -8.74D-11 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -459.921272546 2.08D-06 -7.39D-12 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 10 -459.921272546 3.83D-07 -5.12D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.921272545756 3.83D-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 -104.81723892 -10.56372162 -8.03495243 -1.22537018 -0.69388453
0.15548410 0.32093901 0.40785625 0.64544268 0.65013577
1.02130332 1.46314140 1.56894315 1.88673791 2.22413985
2.34719293 2.50312376 2.89750833 3.77933480 3.90943886
4.20931326 4.60745645 5.43007951 6.87455917 8.77004439
2 B1 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566
1.72777845 2.15943382 2.39878666 2.74334506 4.04716177
4.38622786 5.21677728
3 B2 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566
1.72777845 2.15943382 2.39878666 2.74334506 4.04716177
4.38622786 5.21677728
4 A2 0.65013577 2.22413985 2.34719293 3.90943886
E(LUMO) : 0.15548410 au (symmetry 1)
- E(HOMO) : -0.48677080 au (symmetry 3)
------------------------------------------
gap : 0.64225490 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: -459.921272545756
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -469.921272545756
@ Final gradient norm: 0.000000382506
Date and time (Linux) : Thu Jan 16 09:09:49 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 0.0031 0.0115 -0.7629 0.7148 0.2246 0.0976
2 H :s -0.0001 -0.0028 -0.0042 0.2935 -0.1500 0.2455 2.2195
3 H :s 0.0000 -0.0001 -0.0035 0.2807 -0.2507 3.0122 0.6843
4 H :pz -0.0000 0.0003 0.0021 -0.0259 0.0152 0.0018 0.0272
5 H :pz -0.0001 -0.0004 0.0014 0.0014 -0.0067 0.3255 0.2585
6 H :dxx -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579
7 H :dyy -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579
8 H :dzz -0.0000 0.0001 0.0009 -0.0047 -0.0007 0.0406 -0.0469
9 Cl :s -1.0000 -0.0008 -0.0003 0.0028 -0.0007 0.0086 -0.0107
10 Cl :s 0.0002 0.9947 -0.0071 0.0311 -0.0108 0.0344 -0.0742
11 Cl :s 0.0007 -0.0080 0.0019 -0.8248 -0.4158 -0.2142 -0.2652
12 Cl :s 0.0000 0.0066 0.0007 -0.0131 0.0149 0.2625 0.0066
13 Cl :s -0.0003 -0.0055 -0.0026 0.0903 -0.2091 -3.6419 -1.8679
14 Cl :pz -0.0000 -0.0072 -1.0064 -0.0300 0.0530 -0.0320 -0.0908
15 Cl :pz -0.0003 -0.0065 -0.0268 0.2148 -0.6974 0.0552 -0.3878
16 Cl :pz 0.0000 0.0015 0.0103 0.0106 -0.0499 0.1398 0.2088
17 Cl :pz 0.0001 0.0030 0.0126 -0.0632 0.0847 1.1858 2.0697
18 Cl :dxx -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445
19 Cl :dyy -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445
20 Cl :dzz -0.0001 0.0014 -0.0003 -0.0232 0.0338 0.0213 0.0780
21 Cl :dxx -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166
22 Cl :dyy -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166
23 Cl :dzz -0.0000 0.0024 0.0002 -0.0217 0.0331 0.1348 -0.0449
24 Cl :fxxz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508
25 Cl :fyyz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508
26 Cl :fzzz 0.0000 0.0002 0.0020 0.0013 -0.0062 0.0395 0.0589
Orbital 8 9 10 11 12 13 14
1 H :s -0.0324 0.3314 -0.0000 -1.1049 0.7473 -3.7601 2.7763
2 H :s -1.0577 1.9401 -0.0000 4.7014 3.0313 4.9034 0.3392
3 H :s -1.5002 3.5052 0.0000 0.2420 -1.6824 1.5857 1.0310
4 H :pz 0.0099 0.0816 -0.0000 0.0358 0.0238 0.1198 -0.0349
5 H :pz -0.1963 1.2909 -0.0000 -0.4284 1.1303 1.3287 1.6981
6 H :dxx 0.0167 0.0210 0.0020 -0.0781 0.0415 -0.2880 0.1477
7 H :dyy 0.0167 0.0210 -0.0020 -0.0781 0.0415 -0.2880 0.1477
8 H :dzz 0.0236 0.0804 -0.0000 -0.1664 0.0880 -0.1443 0.2123
9 Cl :s -0.0201 -0.0027 0.0000 -0.0235 0.0590 -0.0667 -0.1307
10 Cl :s -0.0424 -0.0708 0.0000 -0.1858 0.7506 -0.4203 -1.0355
11 Cl :s -0.2446 0.1570 0.0000 -0.4926 2.6579 -0.7846 -2.7307
12 Cl :s -1.3944 1.1181 -0.0000 0.2983 -3.3529 -0.2862 0.9025
13 Cl :s 7.6476 -9.5096 -0.0000 -2.2112 8.3622 -0.5768 -5.2919
14 Cl :pz -0.8578 -0.1288 -0.0000 0.7381 0.6051 -1.8957 -1.7617
15 Cl :pz -3.3705 -0.9375 -0.0000 2.7330 2.5036 -6.0984 -5.1940
16 Cl :pz 1.1683 0.4711 0.0000 -1.0313 -0.3840 3.2107 3.2814
17 Cl :pz 1.0051 2.9707 0.0000 0.2488 -1.1072 3.0645 3.5341
18 Cl :dxx -0.1985 0.2004 -0.0818 0.0901 -0.5741 0.0395 0.0643
19 Cl :dyy -0.1985 0.2004 0.0818 0.0901 -0.5741 0.0395 0.0643
20 Cl :dzz -0.2682 0.0594 -0.0000 -0.0211 -0.5149 -0.2957 0.2950
21 Cl :dxx -1.0250 1.1393 -0.4474 0.4823 -2.2762 -0.2166 1.1250
22 Cl :dyy -1.0250 1.1393 0.4474 0.4823 -2.2762 -0.2166 1.1250
23 Cl :dzz -1.0253 0.3415 0.0000 -0.7448 -3.0278 0.3719 0.2399
24 Cl :fxxz 0.1137 0.0901 0.0070 -0.0852 0.0708 0.3260 0.5260
25 Cl :fyyz 0.1137 0.0901 -0.0070 -0.0852 0.0708 0.3260 0.5260
26 Cl :fzzz 0.1069 0.1460 0.0000 -0.0284 0.0863 0.4645 0.4472
Orbital 15
6 H :dxx 0.0382
7 H :dyy -0.0382
18 Cl :dxx 0.6086
19 Cl :dyy -0.6086
21 Cl :dxx -0.4397
22 Cl :dyy 0.4397
24 Cl :fxxz -0.0458
25 Cl :fyyz 0.0458
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884
2 H :px -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214
3 H :dxz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318
4 Cl :px 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547
5 Cl :px 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641
6 Cl :px -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542
7 Cl :px -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008
8 Cl :dxz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200
9 Cl :dxz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048
10 Cl :fxxx -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
11 Cl :fxyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
12 Cl :fxzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830
Orbital 8 9 10 11 12
1 H :px 0.0000 0.0070 0.9511 -0.5037 1.2070
2 H :px -0.0000 -1.7100 -1.1426 0.4546 1.3705
3 H :dxz -0.0000 -0.3164 -0.8064 0.1318 1.7329
4 Cl :px 0.0000 0.8459 -0.7839 -2.9740 -0.2006
5 Cl :px 0.0000 2.7531 -3.3747 -12.1888 -0.9973
6 Cl :px -0.0000 -1.1258 1.1783 3.7440 -0.2709
7 Cl :px -0.0000 -0.7793 1.5673 4.8343 0.2095
8 Cl :dxz -0.0000 0.2883 -0.1065 -0.1011 1.1294
9 Cl :dxz 0.0000 -1.3057 -0.3783 0.1662 0.8866
10 Cl :fxxx -0.2041 -0.2668 0.3841 1.0130 0.0888
11 Cl :fxyy 0.6124 -0.2668 0.3841 1.0130 0.0888
12 Cl :fxzz -0.0000 0.7750 0.2635 1.0970 -0.8471
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884
2 H :py -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214
3 H :dyz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318
4 Cl :py 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547
5 Cl :py 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641
6 Cl :py -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542
7 Cl :py -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008
8 Cl :dyz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200
9 Cl :dyz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048
10 Cl :fxxy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
11 Cl :fyyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
12 Cl :fyzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0070 0.9511 -0.5037 1.2070
2 H :py 0.0000 -1.7100 -1.1426 0.4546 1.3705
3 H :dyz 0.0000 -0.3164 -0.8064 0.1318 1.7329
4 Cl :py 0.0000 0.8459 -0.7839 -2.9740 -0.2006
5 Cl :py 0.0000 2.7531 -3.3747 -12.1888 -0.9973
6 Cl :py -0.0000 -1.1258 1.1783 3.7440 -0.2709
7 Cl :py -0.0000 -0.7793 1.5673 4.8343 0.2095
8 Cl :dyz 0.0000 0.2883 -0.1065 -0.1011 1.1294
9 Cl :dyz 0.0000 -1.3057 -0.3783 0.1662 0.8866
10 Cl :fxxy 0.6124 -0.2668 0.3841 1.0130 0.0888
11 Cl :fyyy -0.2041 -0.2668 0.3841 1.0130 0.0888
12 Cl :fyzz -0.0000 0.7750 0.2635 1.0970 -0.8471
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0039 -0.0764 -0.1403 1.1869
2 Cl :dxy 0.1636 -1.2171 0.1792 -0.1541
3 Cl :dxy 0.8947 0.8793 -0.0741 -0.2288
4 Cl :fxyz -0.0139 0.0916 0.9181 0.6818
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 09:09:49 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 : -460.1674168508757248
Iter. 1: Coupled cluster CC2 energy : -460.1674036676075730
Iter. 2: Coupled cluster CC2 energy : -460.1681630826178662
Iter. 3: Coupled cluster CC2 energy : -460.1681850898277162
Iter. 4: Coupled cluster CC2 energy : -460.1681630785930111
Iter. 5: Coupled cluster CC2 energy : -460.1681649694587577
Iter. 6: Coupled cluster CC2 energy : -460.1681651929508234
Iter. 7: Coupled cluster CC2 energy : -460.1681651298665088
Iter. 8: Coupled cluster CC2 energy : -460.1681651260632862
CC2 energy converged to within 0.10D-07 is -460.168165126063
Final 2-norm of the CC vector function: 4.74765711D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9212725458
Total MP2 energy: -460.1674168509
Total CC2 energy: -460.1681651261
+--------------------------------------------+
! 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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708583136 15.5338448999
2 0.6168697783 16.7858805438
3 0.6587136624 17.9245105521
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.597306812498516
@@ 1 2 -459.551295347801840
@@ 1 3 -459.509451463655637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3455 %
Double Excitation Contribution : 3.6545 %
||T1||/||T2|| : 5.1345
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 | | 0.965858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064437 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.040745 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.058212 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.040322 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.040745 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.058212 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.040322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9724 %
Double Excitation Contribution : 2.0276 %
||T1||/||T2|| : 6.9513
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 | | -0.697175 |
| 3 3 | 1 2 | 136 | | 0.697175 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042156 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2473 %
Double Excitation Contribution : 2.7527 %
||T1||/||T2|| : 5.9437
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 | | -0.745726 |
| 2 2 | 1 2 | 116 | | 0.339408 |
| 2 2 | 2 2 | 117 | | 0.280851 |
| 3 3 | 1 2 | 136 | | 0.339408 |
| 3 3 | 2 2 | 137 | | 0.280851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.034485 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.033434 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.033434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033182
--------------------------
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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5456653144 14.8483085189
2 0.5743563377 15.6290309787
3 0.5878065036 15.9950286107
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.622499811709986
@@ 1 2 -459.593808788359922
@@ 1 3 -459.580358622459528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1765 %
Double Excitation Contribution (+/-): 0.2272 % / 0.5962 %
||T1||/||T2|| : 10.9744
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 | | 0.803989 |
| 1 1 | 2 5 | 86 | | 0.322857 |
| 1 1 | 4 5 | 88 | | -0.203380 |
| 2 2 | 1 2 | 116 | | 0.281643 |
| 3 3 | 1 2 | 136 | | 0.281643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.019884 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.022937 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.022937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3410 %
Double Excitation Contribution (+/-): 0.2284 % / 0.4306 %
||T1||/||T2|| : 12.2781
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 | | -0.415942 |
| 2 2 | 1 2 | 116 | | 0.624133 |
| 3 3 | 1 2 | 136 | | 0.624133 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.022611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4424 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4086 %
||T1||/||T2|| : 13.3542
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 | | 0.280995 |
| 1 1 | 2 5 | 86 | | -0.368704 |
| 1 1 | 3 5 | 87 | | 0.268696 |
| 2 2 | 2 2 | 117 | | -0.573450 |
| 3 3 | 2 2 | 137 | | -0.573450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.003547 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004924 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004598 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.004709 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003062 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.004240 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003044 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.003520 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003170 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.009267 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.004810 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.007967 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004008 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.004885 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004258 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.003744 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.003453 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006454 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.010662 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004547 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005425 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.005406 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004485 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.006309 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.010867 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (+) 6871 | -0.003090 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007463 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004022 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.007892 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.003290 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.007315 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005084 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.005787 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003304 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.003818 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003931 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004972 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.003513 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003107 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003988 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004126 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003771 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.003705 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005556 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003391 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.003094 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004258 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.003744 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.003453 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006454 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.010662 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004547 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005425 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.005406 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004485 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.006309 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.010867 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (+) 9401 | -0.003090 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007463 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004022 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.007892 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.003290 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.007315 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005084 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.005787 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003304 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.003818 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003931 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004972 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.003513 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003107 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003988 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004126 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003771 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.003705 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005556 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003391 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.003094 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007649 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.005199 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005424 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | 0.003575 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005424 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006622 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | 0.003165 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003748 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006622 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | -0.003165 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | 0.003575 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003748 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007649 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003793 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004263 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003275 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003586 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.006653 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003171 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.010942 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004178 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.005235 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004252 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.006287 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004485 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.010942 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.005235 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006287 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.003219 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.003219 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008400 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008400 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003793 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004263 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003275 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003586 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004485 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.010942 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.005235 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006287 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.006653 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003171 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.010942 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004178 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.005235 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004252 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.006287 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.003219 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.003219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
*******************************************************************************
--------------------------
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 0.3873453076 10.5402019865
2 0.4866619163 13.2427443839
3 0.5880729281 16.0022783890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.780819818482541
@@ 2 2 -459.681503209795324
@@ 2 3 -459.580092197999022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1817 %
Double Excitation Contribution : 2.8183 %
||T1||/||T2|| : 5.8721
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 | | 0.973728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.071406 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.056161 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.039619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7443 %
Double Excitation Contribution : 2.2557 %
||T1||/||T2|| : 6.5827
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 | | 0.923428 |
| 1 2 | 3 2 | 74 | | -0.274427 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.045258 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.032274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2589 %
Double Excitation Contribution : 2.7411 %
||T1||/||T2|| : 5.9566
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 | | 0.292965 |
| 1 2 | 3 2 | 74 | | 0.931524 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.063710 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.042906 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.034374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033113
*******************************************************************************
--------------------------
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 0.3750617784 10.2059501537
2 0.4441331052 12.0854765663
3 0.5722438956 15.5715485045
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.793103347693659
@@ 2 2 -459.724032020851155
@@ 2 3 -459.595921230481224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1434 %
Double Excitation Contribution (+/-): 0.2363 % / 0.6203 %
||T1||/||T2|| : 10.7583
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 | | 0.965699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.030969 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022583 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.027158 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | -0.019002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4159 %
||T1||/||T2|| : 13.5030
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 | | 0.884448 |
| 1 2 | 3 2 | 74 | | -0.370663 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.017036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2287 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5735 %
||T1||/||T2|| : 11.3424
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 | | 0.380538 |
| 1 2 | 3 2 | 74 | | 0.907259 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.021322 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.021018 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017565
*******************************************************************************
--------------------------
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 0.3873453076 10.5402019865
2 0.4866619163 13.2427443839
3 0.5880729281 16.0022783890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.780819818482541
@@ 3 2 -459.681503209795267
@@ 3 3 -459.580092197999022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1817 %
Double Excitation Contribution : 2.8183 %
||T1||/||T2|| : 5.8721
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 | | 0.973728 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.039619 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.056161 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.071406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7443 %
Double Excitation Contribution : 2.2557 %
||T1||/||T2|| : 6.5827
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 | | 0.923428 |
| 1 3 | 3 2 | 82 | | -0.274427 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.032274 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.045258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2589 %
Double Excitation Contribution : 2.7411 %
||T1||/||T2|| : 5.9566
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 | | 0.292965 |
| 1 3 | 3 2 | 82 | | 0.931524 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.034374 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.042906 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.063710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033113
*******************************************************************************
--------------------------
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 0.3750617784 10.2059501537
2 0.4441331052 12.0854765663
3 0.5722438956 15.5715485045
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.793103347693659
@@ 3 2 -459.724032020851098
@@ 3 3 -459.595921230481224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1434 %
Double Excitation Contribution (+/-): 0.2363 % / 0.6203 %
||T1||/||T2|| : 10.7583
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 | | 0.965699 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | -0.019002 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.027158 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.030969 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4159 %
||T1||/||T2|| : 13.5030
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 | | 0.884448 |
| 1 3 | 3 2 | 82 | | -0.370663 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.017036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2287 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5735 %
||T1||/||T2|| : 11.3424
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 | | 0.380538 |
| 1 3 | 3 2 | 82 | | 0.907259 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017592 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.021018 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.021322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017565
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6168699536 16.7858853154
2 0.6197210155 16.8634666551
3 0.6641509969 18.0724679493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.551295172449045
@@ 4 2 -459.548444110589060
@@ 4 3 -459.504014129191034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5524 %
Double Excitation Contribution : 2.4476 %
||T1||/||T2|| : 6.3132
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 | | 0.695673 |
| 3 2 | 1 2 | 31 | | 0.695686 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044798 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039329 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044797 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6778 %
Double Excitation Contribution : 2.3222 %
||T1||/||T2|| : 6.4855
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 | | -0.694007 |
| 3 2 | 1 2 | 31 | | 0.694008 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036701 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036701 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036700 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9262 %
Double Excitation Contribution : 2.0738 %
||T1||/||T2|| : 6.8718
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 | | 0.695139 |
| 3 2 | 2 2 | 32 | | -0.695140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.008794 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.008794 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010650 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010649 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.012418 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.006429 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.010117 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.027878 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.006306 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.007000 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.027878 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.007000 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010918 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.008708 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.017987 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015590 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.017986 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.015590 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.027877 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.017987 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.007000 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.015590 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.012419 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010918 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.006429 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.008710 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.010116 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.027877 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.017987 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.006306 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.007000 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015590 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.006016 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.008773 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.005848 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012956 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007241 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007242 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.006015 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.006015 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.008775 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.008776 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.006016 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.008774 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.005848 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.012956 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | -0.007242 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.005848 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.005848 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.012955 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012955 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | 0.007241 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.015396 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010269 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.015395 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.006527 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012270 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013248 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008600 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006309 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010590 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.010981 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008999 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.010472 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.010980 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.007373 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.009000 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019286 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | 0.005870 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009388 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.006895 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012270 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.006503 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.006809 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.015394 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.010979 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.009000 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008823 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.015009 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011272 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012270 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007149 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010705 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010070 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.011608 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012270 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006858 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.010473 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008823 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010268 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.015395 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.010980 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.007372 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008999 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.006526 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012270 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010705 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010070 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.011608 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012270 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010590 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.015010 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011272 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012270 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007149 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019286 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009388 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.006895 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006858 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013247 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | -0.005869 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008599 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006310 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012270 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.006503 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.006809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.005760
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5975501129 16.2601657061
2 0.6215054004 16.9120222393
3 0.6318604092 17.1937963627
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.570615013188558
@@ 4 2 -459.546659725646805
@@ 4 3 -459.536304716829818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3670 %
Double Excitation Contribution (+/-): 0.1579 % / 0.4750 %
||T1||/||T2|| : 12.5295
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 | | 0.696579 |
| 3 2 | 1 2 | 31 | | 0.696581 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016819 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2676 %
Double Excitation Contribution (+/-): 0.1596 % / 0.5728 %
||T1||/||T2|| : 11.6420
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 | | -0.700686 |
| 3 2 | 1 2 | 31 | | 0.700690 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021344 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5273 %
Double Excitation Contribution (+/-): 0.1074 % / 0.3653 %
||T1||/||T2|| : 14.5100
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 | | 0.694256 |
| 3 2 | 2 2 | 32 | | 0.694239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004387 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004386 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005298 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002785 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005299 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002785 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005376 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.006791 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.002867 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004669 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.012838 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003346 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.003338 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004534 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003079 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.004675 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003435 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003749 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.007523 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.007011 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004669 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.012838 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003750 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.007523 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003346 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.007011 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005376 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.003337 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.006792 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004534 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003080 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.002867 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.004675 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003435 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.003218 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004781 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003477 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004654 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003477 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.002987 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.004649 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.003836 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.002986 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.005314 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.004650 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.002967 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | -0.006342 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | 0.003604 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004654 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.002967 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | 0.006125 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | -0.006342 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.003218 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004393 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.002893 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (+) 8975 | -0.003003 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | -0.003604 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004781 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.005022 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.005897 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.007589 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.003060 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005498 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006080 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002844 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006035 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003546 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004145 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003301 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003841 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005620 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.002813 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (+) 14584 | -0.003125 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.005392 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003701 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.003269 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003123 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004457 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007812 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.002793 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004704 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003441 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003154 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003363 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004789 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004538 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002919 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004288 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008412 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003764 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004151 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004200 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005133 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003658 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004787 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003567 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005585 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003109 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003301 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004288 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.005023 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.005897 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007589 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004537 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003842 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005620 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.002814 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (+) 17484 | 0.003125 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.005392 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003702 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.003269 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003123 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004457 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004789 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.003061 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006080 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004201 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005133 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003659 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004787 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003568 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005585 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002844 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004145 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008412 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003764 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004152 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005499 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007813 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002919 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004704 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003441 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003109 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006036 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.002793 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003546 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003154 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.002750
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 : -460.1681651260632862
Iter. 1: Coupled cluster CCSD energy : -460.1815335075989992
Iter. 2: Coupled cluster CCSD energy : -460.1854479596653960
Iter. 3: Coupled cluster CCSD energy : -460.1853658574909218
Iter. 4: Coupled cluster CCSD energy : -460.1853613399017604
Iter. 5: Coupled cluster CCSD energy : -460.1853632003729899
Iter. 6: Coupled cluster CCSD energy : -460.1853630975055580
Iter. 7: Coupled cluster CCSD energy : -460.1853633361967013
Iter. 8: Coupled cluster CCSD energy : -460.1853633243070476
Iter. 9: Coupled cluster CCSD energy : -460.1853633206644076
CCSD energy converged to within 0.10D-07 is -460.185363320664
Final 2-norm of the CC vector function: 3.05746384D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1681651261
Total CCSD energy: -460.1853633207
+--------------------------------------------+
! 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 0.5650659501 15.3762266715
2 0.6118963144 16.6505457089
3 0.6506775038 17.7058355530
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.620297370587139
@@ 1 2 -459.573467006225655
@@ 1 3 -459.534685816851209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7733 %
Double Excitation Contribution : 5.2267 %
||T1||/||T2|| : 4.2582
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 | | 0.957630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.072291 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.058843 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.051235 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.058843 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.051235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194703
Printed all double excitations greater than 0.045724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution : 3.1174 %
||T1||/||T2|| : 5.5747
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 | | -0.693368 |
| 3 3 | 1 2 | 136 | | 0.693368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052564 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3621 %
Double Excitation Contribution : 4.6379 %
||T1||/||T2|| : 4.5345
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 | | -0.750765 |
| 2 2 | 1 2 | 116 | | 0.313605 |
| 2 2 | 2 2 | 117 | | 0.282463 |
| 3 3 | 1 2 | 136 | | 0.313605 |
| 3 3 | 2 2 | 137 | | 0.282463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.045770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043071
--------------------------
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 0.5413014582 14.7295619516
2 0.5716070690 15.5542195705
3 0.5838079945 15.8862236443
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.644061862496812
@@ 1 2 -459.613756251708480
@@ 1 3 -459.601555326124469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8294 %
Double Excitation Contribution (+/-): 0.2366 % / 0.9340 %
||T1||/||T2|| : 9.1884
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 | | 0.826957 |
| 1 1 | 2 5 | 86 | | 0.322425 |
| 1 1 | 4 5 | 88 | | -0.210856 |
| 2 2 | 1 2 | 116 | | 0.242319 |
| 3 3 | 1 2 | 136 | | 0.242319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.023721 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.024608 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.024608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.2565 % / 0.5896 %
||T1||/||T2|| : 10.8254
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 | | -0.374006 |
| 2 2 | 1 2 | 116 | | 0.635373 |
| 3 3 | 1 2 | 136 | | 0.635373 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1961 %
Double Excitation Contribution (+/-): 0.1543 % / 0.6497 %
||T1||/||T2|| : 11.1081
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 | | 0.275659 |
| 1 1 | 2 5 | 86 | | -0.399098 |
| 1 1 | 3 5 | 87 | | 0.280649 |
| 2 2 | 2 2 | 117 | | -0.555435 |
| 3 3 | 2 2 | 137 | | -0.555435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.004025 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004578 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004311 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.003674 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.003665 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.005982 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.005776 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004131 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.003993 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004217 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004232 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010496 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005748 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009928 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005024 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005928 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003636 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.003711 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004350 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006098 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014070 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004353 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007454 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.007054 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004111 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.005600 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.012416 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009182 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004877 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.009466 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.010670 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005477 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.007874 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004436 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.004818 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004124 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006040 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004336 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003816 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004251 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004863 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003860 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004383 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005927 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.003711 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004350 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006098 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014070 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004353 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007454 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.007054 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004111 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.005600 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.012416 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009182 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004877 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.009466 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.010670 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005477 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.007874 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004436 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.004818 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004124 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006040 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004336 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003816 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004251 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004863 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003860 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004383 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005927 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009842 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.006964 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005864 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005864 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006652 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003780 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006652 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003780 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009842 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003885 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004484 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004031 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004529 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009028 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003968 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.013519 |
| 1 2 2 1 | 10 2 2 4 | 81 32 | (-) 13857 | 0.003589 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.006729 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007148 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004042 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005156 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007580 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004111 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.013519 |
| 4 2 3 1 | 2 2 2 4 | 98 32 | (-) 15370 | -0.003589 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007148 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007580 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004307 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006131 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004307 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006131 |
| 4 1 3 2 | 1 5 2 2 | 97 76 | (+) 15317 | 0.003650 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008510 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008510 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003885 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004484 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004031 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004529 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004111 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.013519 |
| 4 3 2 1 | 2 2 2 4 | 56 32 | (-) 17207 | -0.003589 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007148 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007580 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009028 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003968 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.013519 |
| 1 3 3 1 | 10 2 2 4 | 89 32 | (-) 19583 | -0.003589 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.006729 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007148 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004042 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005156 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007580 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004307 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006131 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004307 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.003586
*******************************************************************************
--------------------------
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 0.3856770168 10.4948054857
2 0.4822299025 13.1221431536
3 0.5828713020 15.8607349440
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.799686303840872
@@ 2 2 -459.703133418196558
@@ 2 3 -459.602492018651674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3924 %
Double Excitation Contribution : 3.6076 %
||T1||/||T2|| : 5.1690
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 | | 0.968821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.079375 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057593 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.038537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6141 %
Double Excitation Contribution : 3.3859 %
||T1||/||T2|| : 5.3418
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 | | 0.915348 |
| 1 2 | 3 2 | 74 | | -0.277806 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.039485 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.056389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9501 %
Double Excitation Contribution : 4.0499 %
||T1||/||T2|| : 4.8674
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 | | 0.295770 |
| 1 2 | 3 2 | 74 | | 0.922996 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.078207 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.047809 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040249
*******************************************************************************
--------------------------
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 0.3734946994 10.1633077665
2 0.4410938225 12.0027734772
3 0.5682275069 15.4622570095
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.811868621238091
@@ 2 2 -459.744269498144149
@@ 2 3 -459.617135813744596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.2212 % / 0.8084 %
||T1||/||T2|| : 9.8047
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 | | 0.963414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.034724 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021919 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2423 %
Double Excitation Contribution (+/-): 0.1301 % / 0.6276 %
||T1||/||T2|| : 11.4446
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 | | 0.881791 |
| 1 2 | 3 2 | 74 | | -0.373588 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9544 %
Double Excitation Contribution (+/-): 0.1947 % / 0.8509 %
||T1||/||T2|| : 9.7283
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 | | 0.382392 |
| 1 2 | 3 2 | 74 | | 0.904819 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025902 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.024556 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020451
*******************************************************************************
--------------------------
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 0.3856770168 10.4948054857
2 0.4822299025 13.1221431536
3 0.5828713020 15.8607349440
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.799686303840872
@@ 3 2 -459.703133418196614
@@ 3 3 -459.602492018651674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3924 %
Double Excitation Contribution : 3.6076 %
||T1||/||T2|| : 5.1690
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 | | 0.968821 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.038537 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057593 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.079375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6141 %
Double Excitation Contribution : 3.3859 %
||T1||/||T2|| : 5.3418
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 | | 0.915348 |
| 1 3 | 3 2 | 82 | | -0.277806 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.056389 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.039485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9501 %
Double Excitation Contribution : 4.0499 %
||T1||/||T2|| : 4.8674
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 | | 0.295770 |
| 1 3 | 3 2 | 82 | | 0.922996 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040995 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.047809 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.078207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040249
*******************************************************************************
--------------------------
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 0.3734946994 10.1633077665
2 0.4410938225 12.0027734772
3 0.5682275069 15.4622570095
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.811868621238091
@@ 3 2 -459.744269498144149
@@ 3 3 -459.617135813744596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.2212 % / 0.8084 %
||T1||/||T2|| : 9.8047
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 | | 0.963414 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028634 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.034724 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2423 %
Double Excitation Contribution (+/-): 0.1301 % / 0.6276 %
||T1||/||T2|| : 11.4446
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 | | 0.881791 |
| 1 3 | 3 2 | 82 | | -0.373588 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9544 %
Double Excitation Contribution (+/-): 0.1947 % / 0.8509 %
||T1||/||T2|| : 9.7283
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 | | 0.382392 |
| 1 3 | 3 2 | 82 | | 0.904819 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022299 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.024556 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020451
*******************************************************************************
--------------------------
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 0.6118962133 16.6505429572
2 0.6144500259 16.7200357330
3 0.6567583835 17.8713047077
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.573467107346005
@@ 4 2 -459.570913294749630
@@ 4 3 -459.528604937122111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2328 %
Double Excitation Contribution : 3.7672 %
||T1||/||T2|| : 5.0542
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 | | 0.691039 |
| 3 2 | 1 2 | 31 | | 0.691039 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057482 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047294 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057482 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4082 %
Double Excitation Contribution : 3.5918 %
||T1||/||T2|| : 5.1808
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 | | -0.689109 |
| 3 2 | 1 2 | 31 | | 0.689109 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044499 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044499 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044499 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5661 %
Double Excitation Contribution : 3.4339 %
||T1||/||T2|| : 5.3029
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 | | 0.690000 |
| 3 2 | 2 2 | 32 | | -0.690000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009637 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009637 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009991 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009991 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.007528 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.007528 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.015794 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008208 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.013972 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.034941 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.008174 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009567 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034941 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009567 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014947 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.010625 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.024642 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007866 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019303 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.024642 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019303 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034941 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.024642 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009567 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019303 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.015794 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014947 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008208 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.010625 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.013972 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.034941 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.024642 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.008174 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007866 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009567 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019303 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.009488 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.013428 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007539 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015658 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.009488 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.009488 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.013428 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.013428 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.009488 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.013428 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007539 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015658 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007539 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007539 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015658 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015658 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.023413 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.014326 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.023413 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007564 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017780 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012635 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008340 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011936 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007564 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.018724 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012243 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016522 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.018724 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010757 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012243 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021763 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010132 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017780 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007419 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.023413 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007564 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.018724 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012243 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013636 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023268 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.016422 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017780 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010654 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.012245 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010581 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013240 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017780 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016522 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013636 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014326 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.023413 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007564 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.018724 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010757 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012243 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017780 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.012245 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010581 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013240 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017780 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011936 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023268 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.016422 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017780 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010654 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021763 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010132 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012635 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008340 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017780 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.007412
*******************************************************************************
--------------------------
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 0.5943801623 16.1739069627
2 0.6156301197 16.7521477174
3 0.6276003926 17.0778754134
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.590983158381334
@@ 4 2 -459.569733201000020
@@ 4 3 -459.557762928062175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1293 %
Double Excitation Contribution (+/-): 0.1509 % / 0.7198 %
||T1||/||T2|| : 10.6698
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 | | 0.695369 |
| 3 2 | 1 2 | 31 | | 0.695369 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020601 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9121 %
Double Excitation Contribution (+/-): 0.1617 % / 0.9262 %
||T1||/||T2|| : 9.5353
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 | | -0.699817 |
| 3 2 | 1 2 | 31 | | 0.699817 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027215 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1110 % / 0.6030 %
||T1||/||T2|| : 11.7921
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 | | 0.693425 |
| 3 2 | 2 2 | 32 | | 0.693426 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017502 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016900
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 : -460.1853633206644076
Iter. 1: Coupled cluster CC3 energy : -460.1929876987742887
Iter. 2: Coupled cluster CC3 energy : -460.1933475075659317
Iter. 3: Coupled cluster CC3 energy : -460.1934407256538861
Iter. 4: Coupled cluster CC3 energy : -460.1934426519640056
Iter. 5: Coupled cluster CC3 energy : -460.1934414426043531
Iter. 6: Coupled cluster CC3 energy : -460.1934416084494615
Iter. 7: Coupled cluster CC3 energy : -460.1934416405358661
Iter. 8: Coupled cluster CC3 energy : -460.1934416333540412
CC3 energy converged to within 0.10D-07 is -460.193441633354
Final 2-norm of the CC vector function: 3.43954891D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1853633207
Total CC3 energy: -460.1934416334
+--------------------------------------------+
! 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= 0.650678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5624644011 15.3054349237
2 0.6099765197 16.5983054367
3 0.6489798089 17.6596389256
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.630977232218413
@@ 1 2 -459.583465113649765
@@ 1 3 -459.544461824411599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4861 %
Double Excitation Contribution : 6.5139 %
||T1||/||T2|| : 3.7884
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 | | 0.951121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.081079 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.069353 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058775 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.069353 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3820 %
Double Excitation Contribution : 3.6180 %
||T1||/||T2|| : 5.1614
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 | | -0.691734 |
| 3 3 | 1 2 | 136 | | 0.691734 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056956 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5241 %
Double Excitation Contribution : 5.4759 %
||T1||/||T2|| : 4.1548
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 | | -0.739838 |
| 2 2 | 1 2 | 116 | | 0.329760 |
| 2 2 | 2 2 | 117 | | 0.273978 |
| 3 3 | 1 2 | 136 | | 0.329760 |
| 3 3 | 2 2 | 137 | | 0.273978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046801
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= 0.648980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562465 15.305446
2 0.609978 16.598337
3 0.648981 17.659671
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.544460660834091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4861 %
Double Excitation Contribution : 6.5139 %
||T1||/||T2|| : 3.7884
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 | | 0.951121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.081079 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.069353 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058775 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.069353 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3820 %
Double Excitation Contribution : 3.6180 %
||T1||/||T2|| : 5.1614
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 | | -0.691734 |
| 3 3 | 1 2 | 136 | | 0.691734 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056956 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5241 %
Double Excitation Contribution : 5.4759 %
||T1||/||T2|| : 4.1548
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 | | -0.739838 |
| 2 2 | 1 2 | 116 | | 0.329760 |
| 2 2 | 2 2 | 117 | | 0.273978 |
| 3 3 | 1 2 | 136 | | 0.329760 |
| 3 3 | 2 2 | 137 | | 0.273978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046801
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= 0.609978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562507 15.306594
2 0.610026 16.599646
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.583415832299409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5069 %
Double Excitation Contribution : 6.4931 %
||T1||/||T2|| : 3.7949
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 | | 0.951234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.080939 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.069152 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058660 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.069152 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193398
Printed all double excitations greater than 0.050963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3887 %
Double Excitation Contribution : 3.6113 %
||T1||/||T2|| : 5.1663
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 | | -0.691759 |
| 3 3 | 1 2 | 136 | | 0.691759 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056888 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038007
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562556 15.307932
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.630885455965711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5321 %
Double Excitation Contribution : 6.4679 %
||T1||/||T2|| : 3.8027
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 | | 0.951364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.080784 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.068937 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058520 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.068937 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.193424
Printed all double excitations greater than 0.050864
--------------------------
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= 0.583808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5398922106 14.6912143758
2 0.5706684486 15.5286784103
3 0.5833381003 15.8734371726
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.653549422710398
@@ 1 2 -459.622773184793857
@@ 1 3 -459.610103533015490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5476 %
Double Excitation Contribution (+/-): 0.2943 % / 1.1581 %
||T1||/||T2|| : 8.2372
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 | | 0.834384 |
| 1 1 | 2 5 | 86 | | 0.317167 |
| 1 1 | 4 5 | 88 | | -0.210281 |
| 2 2 | 1 2 | 116 | | 0.232171 |
| 3 3 | 1 2 | 136 | | 0.232171 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026964 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029143 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024900 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029143 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0146 %
Double Excitation Contribution (+/-): 0.3052 % / 0.6802 %
||T1||/||T2|| : 10.0241
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 | | -0.356114 |
| 2 2 | 1 2 | 116 | | 0.640548 |
| 3 3 | 1 2 | 136 | | 0.640548 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.031023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0807 %
Double Excitation Contribution (+/-): 0.1738 % / 0.7455 %
||T1||/||T2|| : 10.3817
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 | | 0.264904 |
| 1 1 | 2 5 | 86 | | -0.414037 |
| 1 1 | 3 5 | 87 | | 0.285426 |
| 2 2 | 2 2 | 117 | | -0.549756 |
| 3 3 | 2 2 | 137 | | -0.549756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.004329 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004991 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004467 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006623 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.003923 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.006397 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004332 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004223 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004468 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004573 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011587 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006317 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011057 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005566 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006305 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003838 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004258 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006705 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015448 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004732 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.008118 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.007608 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004321 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.006449 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.014167 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010341 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005005 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.011000 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.011940 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006013 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.008260 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003847 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004490 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.005351 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004408 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006358 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004563 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003841 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004501 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.005084 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004145 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004765 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006304 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003939 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004258 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006705 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015448 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004732 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.008118 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.007608 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004321 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.006449 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.014167 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010341 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005005 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.011000 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.011940 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006013 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.008260 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003847 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004490 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.005351 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004408 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006358 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004563 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003841 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004501 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.005084 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004145 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004765 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006304 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003939 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010496 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.007931 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006459 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006459 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007042 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007042 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010496 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003995 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004613 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004032 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004698 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009747 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.004331 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014192 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.007605 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007524 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004273 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005247 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007601 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004321 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014192 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007524 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007601 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004140 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004743 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.007253 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.003929 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004743 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007253 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.003929 |
| 4 1 3 2 | 1 5 2 2 | 97 76 | (+) 15317 | 0.004090 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008614 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008614 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003995 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004613 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004032 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004698 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004321 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014192 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007524 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007601 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009747 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.004331 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014192 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.007605 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007524 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004273 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005247 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007601 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004743 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007253 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.003929 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004140 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004743 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.007253 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.003929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.003835
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= 0.583338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539892 14.691204
2 0.570668 15.528676
3 0.583338 15.873439
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 -459.610103475794062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5476 %
Double Excitation Contribution (+/-): 0.2943 % / 1.1581 %
||T1||/||T2|| : 8.2372
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 | | 0.834388 |
| 1 1 | 2 5 | 86 | | 0.317165 |
| 1 1 | 4 5 | 88 | | -0.210281 |
| 2 2 | 1 2 | 116 | | 0.232166 |
| 3 3 | 1 2 | 136 | | 0.232166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026964 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029143 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024900 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029143 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0146 %
Double Excitation Contribution (+/-): 0.3052 % / 0.6802 %
||T1||/||T2|| : 10.0241
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 | | -0.356109 |
| 2 2 | 1 2 | 116 | | 0.640549 |
| 3 3 | 1 2 | 136 | | 0.640549 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.031023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0807 %
Double Excitation Contribution (+/-): 0.1738 % / 0.7455 %
||T1||/||T2|| : 10.3817
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 | | 0.264899 |
| 1 1 | 2 5 | 86 | | -0.414038 |
| 1 1 | 3 5 | 87 | | 0.285426 |
| 2 2 | 2 2 | 117 | | -0.549756 |
| 3 3 | 2 2 | 137 | | -0.549756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.004329 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004991 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004467 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006623 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.003923 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.006397 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004332 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004223 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004468 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004573 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011587 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006317 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011057 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005566 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006305 |
| 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003838 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004258 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006705 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015448 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004732 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.008118 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.007608 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004321 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.006449 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.014167 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010341 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005005 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.011000 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.011940 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006013 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.008260 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003847 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004490 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.005351 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004408 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006358 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004563 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003841 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004501 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.005084 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004145 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004765 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006304 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003939 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004258 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006705 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015448 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004732 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.008118 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.007608 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004321 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.006449 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.014167 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010341 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005005 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.011000 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.011940 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006013 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.008260 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003847 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004490 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.005351 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004408 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006358 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004563 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003841 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004501 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.005084 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004145 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004765 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006304 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003939 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010496 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.007931 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006459 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006459 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007042 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007042 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010496 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003995 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004613 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004032 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004698 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009747 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.004331 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014192 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.007605 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007524 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004273 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005247 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007601 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004321 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014192 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007524 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007601 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004139 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004743 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.007253 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.003929 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004743 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007253 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.003929 |
| 4 1 3 2 | 1 5 2 2 | 97 76 | (+) 15317 | 0.004090 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008614 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008614 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003995 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004613 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004032 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004698 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004321 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014192 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007524 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007601 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009747 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.004331 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014192 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.007605 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007524 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004273 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005247 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007601 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004743 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007253 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.003929 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004139 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004743 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.007253 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.003929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.003835
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= 0.570668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539881 14.690916
2 0.570666 15.528606
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.622775837211805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2944 % / 1.1583 %
||T1||/||T2|| : 8.2365
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 | | 0.834477 |
| 1 1 | 2 5 | 86 | | 0.317161 |
| 1 1 | 4 5 | 88 | | -0.210296 |
| 2 2 | 1 2 | 116 | | 0.232012 |
| 3 3 | 1 2 | 136 | | 0.232012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026967 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029146 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024902 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029146 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0148 %
Double Excitation Contribution (+/-): 0.3052 % / 0.6800 %
||T1||/||T2|| : 10.0252
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 | | -0.355914 |
| 2 2 | 1 2 | 116 | | 0.640601 |
| 3 3 | 1 2 | 136 | | 0.640601 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.031026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539920 14.691974
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.653521512052009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5511 %
Double Excitation Contribution (+/-): 0.2934 % / 1.1554 %
||T1||/||T2|| : 8.2473
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 | | 0.834532 |
| 1 1 | 2 5 | 86 | | 0.317134 |
| 1 1 | 4 5 | 88 | | -0.210280 |
| 2 2 | 1 2 | 116 | | 0.231988 |
| 3 3 | 1 2 | 136 | | 0.231988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026923 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029078 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024863 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029078 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024074
*******************************************************************************
--------------------------
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= 0.582871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3836627711 10.4399950720
2 0.4808339144 13.0841563852
3 0.5807161258 15.8020896151
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.809778862233770
@@ 2 2 -459.712607718979541
@@ 2 3 -459.612725507590653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7069 %
Double Excitation Contribution : 4.2931 %
||T1||/||T2|| : 4.7216
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 | | 0.965221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088890 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.067343 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2105 %
Double Excitation Contribution : 3.7895 %
||T1||/||T2|| : 5.0387
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 | | 0.914392 |
| 1 2 | 3 2 | 74 | | -0.275557 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.042273 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061854 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2776 %
Double Excitation Contribution : 4.7224 %
||T1||/||T2|| : 4.4918
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 | | 0.293180 |
| 1 2 | 3 2 | 74 | | 0.920155 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.085501 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.054066 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
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= 0.580716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383664 10.440018
2 0.480836 13.084210
3 0.580718 15.802128
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.612724092064184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7069 %
Double Excitation Contribution : 4.2931 %
||T1||/||T2|| : 4.7216
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 | | 0.965221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088890 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.067343 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2105 %
Double Excitation Contribution : 3.7895 %
||T1||/||T2|| : 5.0387
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 | | 0.914392 |
| 1 2 | 3 2 | 74 | | -0.275556 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.042273 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061854 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2776 %
Double Excitation Contribution : 4.7224 %
||T1||/||T2|| : 4.4918
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 | | 0.293177 |
| 1 2 | 3 2 | 74 | | 0.920156 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.085501 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.054066 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
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= 0.480836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383757 10.442570
2 0.480945 13.087190
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= 0.480945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383757 10.442569
2 0.480945 13.087187
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.712496331592433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7342 %
Double Excitation Contribution : 4.2658 %
||T1||/||T2|| : 4.7374
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 | | 0.965371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088471 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.066910 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195688
Printed all double excitations greater than 0.041307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2234 %
Double Excitation Contribution : 3.7766 %
||T1||/||T2|| : 5.0476
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 | | 0.914471 |
| 1 2 | 3 2 | 74 | | -0.275547 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.042196 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061663 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038867
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383846 10.444973
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.809595941193493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7582 %
Double Excitation Contribution : 4.2418 %
||T1||/||T2|| : 4.7513
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 | | 0.965497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088104 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.066527 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
*******************************************************************************
--------------------------
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= 0.568228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3719576767 10.1214832492
2 0.4404922551 11.9864039950
3 0.5666513867 15.4193685957
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.821483956702366
@@ 2 2 -459.752949378255209
@@ 2 3 -459.626790246686028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.2742 % / 0.9622 %
||T1||/||T2|| : 8.9376
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 | | 0.962821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039064 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026078 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7030 %
||T1||/||T2|| : 10.7927
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 | | 0.883260 |
| 1 2 | 3 2 | 74 | | -0.370840 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.2364 % / 1.0007 %
||T1||/||T2|| : 8.9351
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 | | 0.380703 |
| 1 2 | 3 2 | 74 | | 0.904575 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.028437 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027722 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
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= 0.566651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371957 10.121458
2 0.440493 11.986416
3 0.566651 15.419357
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.626790659109474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.2742 % / 0.9622 %
||T1||/||T2|| : 8.9376
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 | | 0.962822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039064 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026078 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7030 %
||T1||/||T2|| : 10.7927
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 | | 0.883261 |
| 1 2 | 3 2 | 74 | | -0.370839 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.2364 % / 1.0007 %
||T1||/||T2|| : 8.9351
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 | | 0.380701 |
| 1 2 | 3 2 | 74 | | 0.904576 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.028437 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027722 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
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= 0.440493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372058 10.124206
2 0.440600 11.989329
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= 0.440600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372058 10.124208
2 0.440600 11.989329
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.752841903277044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7737 %
Double Excitation Contribution (+/-): 0.2715 % / 0.9547 %
||T1||/||T2|| : 8.9749
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 | | 0.962887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.038830 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025841 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1523 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7003 %
||T1||/||T2|| : 10.8148
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 | | 0.883292 |
| 1 2 | 3 2 | 74 | | -0.370831 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372112 10.125677
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.821329845390096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7785 %
Double Excitation Contribution (+/-): 0.2703 % / 0.9512 %
||T1||/||T2|| : 8.9927
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 | | 0.962919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.038725 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025739 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
*******************************************************************************
--------------------------
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= 0.582871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3836627711 10.4399950720
2 0.4808339144 13.0841563852
3 0.5807161258 15.8020896151
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.809778862233827
@@ 3 2 -459.712607718979598
@@ 3 3 -459.612725507590653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7069 %
Double Excitation Contribution : 4.2931 %
||T1||/||T2|| : 4.7216
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 | | 0.965221 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044100 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.067343 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2105 %
Double Excitation Contribution : 3.7895 %
||T1||/||T2|| : 5.0387
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 | | 0.914392 |
| 1 3 | 3 2 | 82 | | -0.275557 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039815 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061854 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.042273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2776 %
Double Excitation Contribution : 4.7224 %
||T1||/||T2|| : 4.4918
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 | | 0.293180 |
| 1 3 | 3 2 | 82 | | 0.920155 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045903 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.054066 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.085501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
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= 0.580716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383664 10.440018
2 0.480836 13.084210
3 0.580718 15.802128
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.612724092064184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7069 %
Double Excitation Contribution : 4.2931 %
||T1||/||T2|| : 4.7216
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 | | 0.965221 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044100 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.067343 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2105 %
Double Excitation Contribution : 3.7895 %
||T1||/||T2|| : 5.0387
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 | | 0.914392 |
| 1 3 | 3 2 | 82 | | -0.275556 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039815 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061854 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.042273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2776 %
Double Excitation Contribution : 4.7224 %
||T1||/||T2|| : 4.4918
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 | | 0.293177 |
| 1 3 | 3 2 | 82 | | 0.920156 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045903 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.054066 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.085501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
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= 0.480836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383757 10.442570
2 0.480945 13.087190
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= 0.480945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383757 10.442569
2 0.480945 13.087187
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.712496331592433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7342 %
Double Excitation Contribution : 4.2658 %
||T1||/||T2|| : 4.7374
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 | | 0.965371 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043878 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.066910 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195688
Printed all double excitations greater than 0.041307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2234 %
Double Excitation Contribution : 3.7766 %
||T1||/||T2|| : 5.0476
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 | | 0.914471 |
| 1 3 | 3 2 | 82 | | -0.275547 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039627 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061663 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.042196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038867
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383846 10.444973
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.809595941193493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7582 %
Double Excitation Contribution : 4.2418 %
||T1||/||T2|| : 4.7513
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 | | 0.965497 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043686 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.066527 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
*******************************************************************************
--------------------------
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= 0.568228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3719576767 10.1214832492
2 0.4404922551 11.9864039950
3 0.5666513867 15.4193685957
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.821483956702423
@@ 3 2 -459.752949378255209
@@ 3 3 -459.626790246686028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.2742 % / 0.9622 %
||T1||/||T2|| : 8.9376
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 | | 0.962821 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033429 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039064 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7030 %
||T1||/||T2|| : 10.7927
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 | | 0.883260 |
| 1 3 | 3 2 | 82 | | -0.370840 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.2364 % / 1.0007 %
||T1||/||T2|| : 8.9351
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 | | 0.380703 |
| 1 3 | 3 2 | 82 | | 0.904575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024943 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027722 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
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= 0.566651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371957 10.121458
2 0.440493 11.986416
3 0.566651 15.419357
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.626790659109474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.2742 % / 0.9622 %
||T1||/||T2|| : 8.9376
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 | | 0.962822 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033429 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039064 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7030 %
||T1||/||T2|| : 10.7927
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 | | 0.883261 |
| 1 3 | 3 2 | 82 | | -0.370839 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.2364 % / 1.0007 %
||T1||/||T2|| : 8.9351
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 | | 0.380701 |
| 1 3 | 3 2 | 82 | | 0.904576 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024943 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027722 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
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= 0.440493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372058 10.124206
2 0.440600 11.989329
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= 0.440600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372058 10.124208
2 0.440600 11.989329
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.752841903277044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7737 %
Double Excitation Contribution (+/-): 0.2715 % / 0.9547 %
||T1||/||T2|| : 8.9749
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 | | 0.962887 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033169 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.038830 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1523 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7003 %
||T1||/||T2|| : 10.8148
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 | | 0.883292 |
| 1 3 | 3 2 | 82 | | -0.370831 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372112 10.125677
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.821329845390096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7785 %
Double Excitation Contribution (+/-): 0.2703 % / 0.9512 %
||T1||/||T2|| : 8.9927
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 | | 0.962919 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033057 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.038725 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
*******************************************************************************
--------------------------
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= 0.656758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6099697339 16.5981207864
2 0.6126867392 16.6720542608
3 0.6561781317 17.8555152515
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.583471899423159
@@ 4 2 -459.580754894150004
@@ 4 3 -459.537263501667951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
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 | | 0.689001 |
| 3 2 | 1 2 | 31 | | 0.689001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.061055 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052426 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.061055 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8276 %
Double Excitation Contribution : 4.1724 %
||T1||/||T2|| : 4.7924
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 | | -0.687385 |
| 3 2 | 1 2 | 31 | | 0.687385 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049722 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049722 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049722 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2476 %
Double Excitation Contribution : 3.7524 %
||T1||/||T2|| : 5.0645
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 | | 0.689223 |
| 3 2 | 2 2 | 32 | | -0.689223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009665 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009665 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010230 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010230 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016932 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008796 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014647 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.036674 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.008451 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009769 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.036674 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009769 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016399 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.011552 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.026307 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008137 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019598 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.026307 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019598 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.036674 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.026307 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009769 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019598 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016932 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016399 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008796 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.011552 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014647 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.036674 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.026307 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.008451 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008137 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009769 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019598 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.010386 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014510 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007895 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016228 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.010386 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.010386 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.014510 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014510 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.010386 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.014510 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007895 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016228 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007895 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007895 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016228 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016228 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.024667 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015147 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.024667 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017896 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013390 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008427 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012212 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.020114 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012394 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017185 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.020114 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011292 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012394 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023148 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010373 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017896 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.024667 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.020114 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012394 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014718 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.024937 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017384 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017896 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010801 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.013120 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011262 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014043 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017896 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017185 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014718 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015147 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.024667 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.020114 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011292 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012394 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017896 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.013120 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011262 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014043 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017896 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012212 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.024937 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017384 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017896 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010801 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023148 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010373 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013390 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008427 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.007748
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= 0.656178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609970 16.598135
2 0.612687 16.672065
3 0.656179 17.855528
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.537263023802836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
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 | | 0.689001 |
| 3 2 | 1 2 | 31 | | 0.689001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.061055 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052426 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.061055 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8276 %
Double Excitation Contribution : 4.1724 %
||T1||/||T2|| : 4.7924
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 | | -0.687385 |
| 3 2 | 1 2 | 31 | | 0.687385 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049722 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049722 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049722 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2476 %
Double Excitation Contribution : 3.7524 %
||T1||/||T2|| : 5.0645
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 | | 0.689223 |
| 3 2 | 2 2 | 32 | | -0.689223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009665 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009665 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010230 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010230 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016932 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008796 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014647 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.036674 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.008451 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009769 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.036674 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009769 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016399 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.011552 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.026307 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008137 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019598 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.026307 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019598 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.036674 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.026307 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009769 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019598 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016932 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016399 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008796 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.011552 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014647 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.036674 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.026307 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.008451 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008137 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009769 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019598 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.010386 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014510 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007895 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016228 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.010386 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.010386 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.014510 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014510 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.010386 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.014510 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007895 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016228 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007895 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007895 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016228 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016228 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.024667 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015147 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.024667 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017896 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013390 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008427 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012212 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.020114 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012394 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017185 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.020114 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011292 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012394 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023148 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010373 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017896 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.024667 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.020114 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012394 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014718 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.024937 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017384 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017896 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010801 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.013120 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011262 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014043 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017896 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017185 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014718 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015147 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.024667 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.020114 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011292 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012394 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017896 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.013120 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011262 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014043 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017896 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012212 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.024937 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017384 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017896 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010801 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023148 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010373 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013390 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008427 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.007748
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= 0.612687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610021 16.599505
2 0.612731 16.673247
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.580711077333035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6318 %
Double Excitation Contribution : 4.3682 %
||T1||/||T2|| : 4.6789
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 | | 0.689037 |
| 3 2 | 1 2 | 31 | | 0.689037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060986 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052337 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060986 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8356 %
Double Excitation Contribution : 4.1644 %
||T1||/||T2|| : 4.7972
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 | | -0.687414 |
| 3 2 | 1 2 | 31 | | 0.687414 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049652 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049652 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049652 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040814
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610023 16.599569
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 -459.583418695082003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6318 %
Double Excitation Contribution : 4.3682 %
||T1||/||T2|| : 4.6789
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 | | 0.689037 |
| 3 2 | 1 2 | 31 | | 0.689037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060986 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052337 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060986 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
*******************************************************************************
--------------------------
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= 0.627600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5929767083 16.1357170370
2 0.6141595395 16.7121311954
3 0.6275476580 17.0764404330
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.600464925059441
@@ 4 2 -459.579282093859263
@@ 4 3 -459.565893975315134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9866 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8389 %
||T1||/||T2|| : 9.8830
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 | | 0.695453 |
| 3 2 | 1 2 | 31 | | 0.695453 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023188 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7181 %
Double Excitation Contribution (+/-): 0.1947 % / 1.0872 %
||T1||/||T2|| : 8.7756
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 | | -0.699371 |
| 3 2 | 1 2 | 31 | | 0.699371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029161 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2141 %
Double Excitation Contribution (+/-): 0.1241 % / 0.6618 %
||T1||/||T2|| : 11.2359
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 | | 0.694092 |
| 3 2 | 2 2 | 32 | | 0.694092 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.018404 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.018404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017730
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= 0.627548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592977 16.135717
2 0.614160 16.712131
3 0.627548 17.076441
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.565893955001741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9866 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8389 %
||T1||/||T2|| : 9.8830
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 | | 0.695453 |
| 3 2 | 1 2 | 31 | | 0.695453 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023188 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7181 %
Double Excitation Contribution (+/-): 0.1947 % / 1.0872 %
||T1||/||T2|| : 8.7756
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 | | -0.699371 |
| 3 2 | 1 2 | 31 | | 0.699371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029161 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2141 %
Double Excitation Contribution (+/-): 0.1241 % / 0.6618 %
||T1||/||T2|| : 11.2359
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 | | 0.694092 |
| 3 2 | 2 2 | 32 | | 0.694092 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.018404 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.018404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017730
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= 0.614160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592978 16.135750
2 0.614160 16.712146
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.579281553323483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9866 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8389 %
||T1||/||T2|| : 9.8830
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 | | 0.695453 |
| 3 2 | 1 2 | 31 | | 0.695453 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023188 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7181 %
Double Excitation Contribution (+/-): 0.1947 % / 1.0872 %
||T1||/||T2|| : 8.7756
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 | | -0.699371 |
| 3 2 | 1 2 | 31 | | 0.699371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029161 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022644
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593007 16.136530
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.600435046210578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9880 %
Double Excitation Contribution (+/-): 0.1743 % / 0.8377 %
||T1||/||T2|| : 9.8903
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 | | 0.695459 |
| 3 2 | 1 2 | 31 | | 0.695459 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023158 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020119
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9212725458
Total MP2 energy: -460.1674168509
Total CC2 energy: -460.1681651261
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5708583 | 15.53384 | 125288.917 | 96.35 |
| ^1A1 | 2 | 0.6168698 | 16.78588 | 135387.266 | 97.97 |
| ^1A1 | 3 | 0.6587137 | 17.92451 | 144570.937 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5456653 | 14.84831 | 119759.693 | 99.18 |
| ^3A1 | 2 | 0.5743563 | 15.62903 | 126056.644 | 99.34 |
| ^3A1 | 3 | 0.5878065 | 15.99503 | 129008.615 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3873453 | 10.54020 | 85012.468 | 97.18 |
| ^1B1 | 2 | 0.4866619 | 13.24274 | 106809.944 | 97.74 |
| ^1B1 | 3 | 0.5880729 | 16.00228 | 129067.088 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3750618 | 10.20595 | 82316.545 | 99.14 |
| ^3B1 | 2 | 0.4441331 | 12.08548 | 97475.949 | 99.45 |
| ^3B1 | 3 | 0.5722439 | 15.57155 | 125593.017 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3873453 | 10.54020 | 85012.468 | 97.18 |
| ^1B2 | 2 | 0.4866619 | 13.24274 | 106809.944 | 97.74 |
| ^1B2 | 3 | 0.5880729 | 16.00228 | 129067.088 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3750618 | 10.20595 | 82316.545 | 99.14 |
| ^3B2 | 2 | 0.4441331 | 12.08548 | 97475.949 | 99.45 |
| ^3B2 | 3 | 0.5722439 | 15.57155 | 125593.017 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6168700 | 16.78589 | 135387.304 | 97.55 |
| ^1A2 | 2 | 0.6197210 | 16.86347 | 136013.040 | 97.68 |
| ^1A2 | 3 | 0.6641510 | 18.07247 | 145764.294 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5975501 | 16.26017 | 131147.090 | 99.37 |
| ^3A2 | 2 | 0.6215054 | 16.91202 | 136404.667 | 99.27 |
| ^3A2 | 3 | 0.6318604 | 17.19380 | 138677.329 | 99.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5973068125
2 ^1A1 -459.5512953478
3 ^1A1 -459.5094514637
1 ^3A1 -459.6224998117
2 ^3A1 -459.5938087884
3 ^3A1 -459.5803586225
1 ^1B1 -459.7808198185
2 ^1B1 -459.6815032098
3 ^1B1 -459.5800921980
1 ^3B1 -459.7931033477
2 ^3B1 -459.7240320209
3 ^3B1 -459.5959212305
1 ^1B2 -459.7808198185
2 ^1B2 -459.6815032098
3 ^1B2 -459.5800921980
1 ^3B2 -459.7931033477
2 ^3B2 -459.7240320209
3 ^3B2 -459.5959212305
1 ^1A2 -459.5512951724
2 ^1A2 -459.5484441106
3 ^1A2 -459.5040141292
1 ^3A2 -459.5706150132
2 ^3A2 -459.5466597256
3 ^3A2 -459.5363047168
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1681651261
Total CCSD energy: -460.1853633207
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5650660 | 15.37623 | 124017.640 | 94.77 |
| ^1A1 | 2 | 0.6118963 | 16.65055 | 134295.717 | 96.88 |
| ^1A1 | 3 | 0.6506775 | 17.70584 | 142807.204 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5413015 | 14.72956 | 118801.937 | 98.83 |
| ^3A1 | 2 | 0.5716071 | 15.55422 | 125453.250 | 99.15 |
| ^3A1 | 3 | 0.5838080 | 15.88622 | 128131.043 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3856770 | 10.49481 | 84646.320 | 96.39 |
| ^1B1 | 2 | 0.4822299 | 13.12214 | 105837.229 | 96.61 |
| ^1B1 | 3 | 0.5828713 | 15.86073 | 127925.463 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3734947 | 10.16331 | 81972.611 | 98.97 |
| ^3B1 | 2 | 0.4410938 | 12.00277 | 96808.903 | 99.24 |
| ^3B1 | 3 | 0.5682275 | 15.46226 | 124711.521 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3856770 | 10.49481 | 84646.320 | 96.39 |
| ^1B2 | 2 | 0.4822299 | 13.12214 | 105837.229 | 96.61 |
| ^1B2 | 3 | 0.5828713 | 15.86073 | 127925.463 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3734947 | 10.16331 | 81972.611 | 98.97 |
| ^3B2 | 2 | 0.4410938 | 12.00277 | 96808.903 | 99.24 |
| ^3B2 | 3 | 0.5682275 | 15.46226 | 124711.521 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6118962 | 16.65054 | 134295.695 | 96.23 |
| ^1A2 | 2 | 0.6144500 | 16.72004 | 134856.192 | 96.41 |
| ^1A2 | 3 | 0.6567584 | 17.87130 | 144141.803 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5943802 | 16.17391 | 130451.366 | 99.13 |
| ^3A2 | 2 | 0.6156301 | 16.75215 | 135115.192 | 98.91 |
| ^3A2 | 3 | 0.6276004 | 17.07788 | 137742.364 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6202973706
2 ^1A1 -459.5734670062
3 ^1A1 -459.5346858169
1 ^3A1 -459.6440618625
2 ^3A1 -459.6137562517
3 ^3A1 -459.6015553261
1 ^1B1 -459.7996863038
2 ^1B1 -459.7031334182
3 ^1B1 -459.6024920187
1 ^3B1 -459.8118686212
2 ^3B1 -459.7442694981
3 ^3B1 -459.6171358137
1 ^1B2 -459.7996863038
2 ^1B2 -459.7031334182
3 ^1B2 -459.6024920187
1 ^3B2 -459.8118686212
2 ^3B2 -459.7442694981
3 ^3B2 -459.6171358137
1 ^1A2 -459.5734671073
2 ^1A2 -459.5709132947
3 ^1A2 -459.5286049371
1 ^3A2 -459.5909831584
2 ^3A2 -459.5697332010
3 ^3A2 -459.5577629281
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1853633207
Total CC3 energy: -460.1934416334
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5625562 | 15.30793 | 123466.809 | 93.53 |
| ^1A1 | 2 | 0.6100258 | 16.59965 | 133885.187 | 96.39 |
| ^1A1 | 3 | 0.6489810 | 17.65967 | 142434.858 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5399201 | 14.69197 | 118498.768 | 98.55 |
| ^3A1 | 2 | 0.5706658 | 15.52861 | 125246.664 | 99.01 |
| ^3A1 | 3 | 0.5833382 | 15.87344 | 128027.926 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3838457 | 10.44497 | 84244.391 | 95.76 |
| ^1B1 | 2 | 0.4809453 | 13.08719 | 105555.292 | 96.22 |
| ^1B1 | 3 | 0.5807175 | 15.80213 | 127452.767 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3721118 | 10.12568 | 81669.097 | 98.78 |
| ^3B1 | 2 | 0.4405997 | 11.98933 | 96700.462 | 99.15 |
| ^3B1 | 3 | 0.5666510 | 15.41936 | 124365.513 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3838457 | 10.44497 | 84244.391 | 95.76 |
| ^1B2 | 2 | 0.4809453 | 13.08719 | 105555.292 | 96.22 |
| ^1B2 | 3 | 0.5807175 | 15.80213 | 127452.767 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3721118 | 10.12568 | 81669.097 | 98.78 |
| ^3B2 | 2 | 0.4405997 | 11.98933 | 96700.462 | 99.15 |
| ^3B2 | 3 | 0.5666510 | 15.41936 | 124365.513 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6100229 | 16.59957 | 133884.558 | 95.63 |
| ^1A2 | 2 | 0.6127306 | 16.67325 | 134478.812 | 95.84 |
| ^1A2 | 3 | 0.6561786 | 17.85553 | 144014.557 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5930066 | 16.13653 | 130149.901 | 98.99 |
| ^3A2 | 2 | 0.6141601 | 16.71215 | 134792.556 | 98.72 |
| ^3A2 | 3 | 0.6275477 | 17.07644 | 137730.794 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6308854560
2 ^1A1 -459.5834158323
3 ^1A1 -459.5444606608
1 ^3A1 -459.6535215121
2 ^3A1 -459.6227758372
3 ^3A1 -459.6101034758
1 ^1B1 -459.8095959412
2 ^1B1 -459.7124963316
3 ^1B1 -459.6127240921
1 ^3B1 -459.8213298454
2 ^3B1 -459.7528419033
3 ^3B1 -459.6267906591
1 ^1B2 -459.8095959412
2 ^1B2 -459.7124963316
3 ^1B2 -459.6127240921
1 ^3B2 -459.8213298454
2 ^3B2 -459.7528419033
3 ^3B2 -459.6267906591
1 ^1A2 -459.5834186951
2 ^1A2 -459.5807110773
3 ^1A2 -459.5372630238
1 ^3A2 -459.6004350462
2 ^3A2 -459.5792815533
3 ^3A2 -459.5658939550
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3863.340 978.914
Date and time (Linux) : Thu Jan 16 09:26:08 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 4 minutes 24 seconds
Total wall time used in DALTON: 16 minutes 19 seconds
Date and time (Linux) : Thu Jan 16 09:26:08 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink