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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 09:48:05 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 0.07843720 Isotope 1
1 : 0.00000000 0.00000000 -2.72156280 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.150621 0.000000 1.000000 0.000000
IC 2.150621 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 234992.18 MHz ( 7.838495 cm-1)
@ Nuclear repulsion energy : 6.071428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.38813034 -3.52827518 -11.76905917
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
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
-0.301842 -0.222224 -0.158249 -0.020371
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 09:48:05 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.015084194 1.24D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003906
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.080851936 2.49D-01 -6.58D-02 5 2 2 0
Virial theorem: -V/T = 1.999837
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.085482038 7.04D-02 -4.63D-03 5 2 2 0
Virial theorem: -V/T = 2.000877
@ MULPOP H 0.16; Cl -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.086015250 2.00D-02 -5.33D-04 5 2 2 0
Virial theorem: -V/T = 2.000572
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.086096452 4.87D-03 -8.12D-05 5 2 2 0
Virial theorem: -V/T = 2.000605
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.086101095 1.31D-03 -4.64D-06 5 2 2 0
Virial theorem: -V/T = 2.000607
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.086101327 1.91D-04 -2.33D-07 5 2 2 0
Virial theorem: -V/T = 2.000610
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.086101334 3.83D-05 -6.36D-09 5 2 2 0
Virial theorem: -V/T = 2.000609
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.086101334 4.07D-06 -2.11D-10 5 2 2 0
Virial theorem: -V/T = 2.000610
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.086101334 5.95D-07 -1.42D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.086101333928 5.95D-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 -104.85828935 -10.57803119 -8.04472147 -1.08536100 -0.58018245
0.07758218 0.30747596 0.37361475 0.51681437 0.66247397
0.84001598 1.38237900 1.46708825 1.77182895 1.96336517
2.23740884 2.24805270 2.36410621 2.97624766 3.46932392
4.13610585 4.52658534 4.71010209 4.90062164 5.93553938
2 B1 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918
1.73287987 2.22819602 2.41216746 2.46817465 3.85397263
4.10801102 4.36513645
3 B2 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918
1.73287987 2.22819602 2.41216746 2.46817465 3.85397263
4.10801102 4.36513645
4 A2 0.66247397 2.23740884 2.36410621 3.46932392
E(LUMO) : 0.07758218 au (symmetry 1)
- E(HOMO) : -0.47088709 au (symmetry 2)
------------------------------------------
gap : 0.54846928 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.086101333928
@ Nuclear repulsion: 6.071428571429
@ Electronic energy: -466.157529905357
@ Final gradient norm: 0.000000595349
Date and time (Linux) : Thu Jan 16 09:48:05 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 0.0005 0.0011 -0.2413 -0.5914 -0.5554 0.0383
2 H :s 0.0000 0.0001 -0.0010 0.0475 0.0152 0.2244 -1.6733
3 H :s 0.0000 0.0002 -0.0003 0.0759 0.1153 -1.2397 1.3216
4 H :pz 0.0000 0.0001 0.0001 -0.0073 -0.0086 0.0154 -0.0088
5 H :pz 0.0000 0.0002 -0.0004 -0.0158 -0.0331 -0.0072 0.0519
6 H :dxx -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697
7 H :dyy -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697
8 H :dzz 0.0000 0.0000 -0.0001 -0.0027 -0.0020 -0.0143 0.0702
9 Cl :s -1.0000 -0.0007 -0.0001 0.0013 -0.0013 -0.0120 0.0004
10 Cl :s 0.0001 0.9947 -0.0041 0.0136 -0.0023 -0.0703 0.0200
11 Cl :s 0.0004 -0.0117 0.0024 -0.9246 0.2236 0.1128 0.0577
12 Cl :s -0.0000 0.0048 0.0010 -0.0041 -0.0042 -0.0988 -0.2020
13 Cl :s -0.0002 -0.0025 -0.0007 0.0048 0.1342 1.1611 0.5517
14 Cl :pz 0.0000 -0.0043 -1.0065 -0.0047 -0.0185 0.1427 0.1270
15 Cl :pz -0.0001 -0.0020 -0.0247 0.0391 0.7032 -0.0097 0.2504
16 Cl :pz -0.0000 0.0001 0.0087 0.0004 0.0125 -0.2071 -0.1889
17 Cl :pz 0.0000 0.0012 0.0112 -0.0087 -0.0435 -0.8248 -0.4580
18 Cl :dxx -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102
19 Cl :dyy -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102
20 Cl :dzz -0.0001 0.0016 -0.0001 -0.0074 -0.0202 -0.0317 -0.0788
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910
23 Cl :dzz -0.0000 0.0017 0.0000 -0.0070 -0.0311 -0.1052 -0.2514
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244
26 Cl :fzzz 0.0000 0.0002 0.0018 0.0017 0.0052 -0.0244 -0.0172
Orbital 8 9 10 11 12 13 14
1 H :s -0.0772 -0.3590 0.0000 -0.4016 1.6477 0.4134 4.7262
2 H :s 0.3011 -0.0862 -0.0000 1.3485 -0.0720 0.1563 -5.2557
3 H :s -0.6061 2.0838 -0.0000 -0.1731 0.8100 -0.4677 -1.5910
4 H :pz -0.0016 -0.0324 -0.0000 0.0236 -0.1236 -0.0137 0.1132
5 H :pz 0.0924 0.2489 -0.0000 -0.5469 2.0632 0.3761 -0.5250
6 H :dxx -0.0098 0.0030 -0.0050 -0.0558 0.0732 0.0139 0.3062
7 H :dyy -0.0098 0.0030 0.0050 -0.0558 0.0732 0.0139 0.3062
8 H :dzz -0.0130 0.0187 -0.0000 -0.0462 0.1315 0.0477 0.3636
9 Cl :s -0.0200 0.0524 0.0000 0.0079 -0.0002 0.2133 0.0108
10 Cl :s -0.0478 0.3080 0.0000 0.0284 -0.0775 1.8003 0.0932
11 Cl :s -0.3472 0.7903 0.0000 0.0510 -0.4570 4.8820 0.2765
12 Cl :s -1.3350 0.9810 -0.0000 0.3828 0.6724 -2.5721 -0.2926
13 Cl :s 5.8465 -5.8047 -0.0000 -1.5616 -3.8478 4.5988 1.3207
14 Cl :pz -0.5041 -1.0981 -0.0000 -0.6632 0.5146 -0.3239 2.3968
15 Cl :pz -2.0643 -4.3745 -0.0000 -2.3524 2.1660 -0.8501 7.5412
16 Cl :pz 0.7076 1.5262 0.0000 0.9406 -0.6460 0.5450 -3.7790
17 Cl :pz 1.2884 3.7712 0.0000 1.5887 0.4055 0.3469 -3.8591
18 Cl :dxx -0.2140 0.1274 -0.0819 0.1150 0.1250 -0.4851 -0.0838
19 Cl :dyy -0.2140 0.1274 0.0819 0.1150 0.1250 -0.4851 -0.0838
20 Cl :dzz -0.2124 0.1601 -0.0000 -0.0561 0.0982 -0.4409 0.0740
21 Cl :dxx -0.9736 0.7833 -0.4464 0.5109 0.7914 -1.7944 -0.2258
22 Cl :dyy -0.9736 0.7833 0.4464 0.5109 0.7914 -1.7944 -0.2258
23 Cl :dzz -1.0207 0.7274 -0.0000 -0.1080 -0.3601 -2.0468 -0.1326
24 Cl :fxxz 0.0786 0.1579 0.0031 0.1115 -0.0355 0.0865 -0.3905
25 Cl :fyyz 0.0786 0.1579 -0.0031 0.1115 -0.0355 0.0865 -0.3905
26 Cl :fzzz 0.0822 0.1729 0.0000 0.0858 -0.0145 0.0852 -0.5192
Orbital 15
1 H :s 4.7517
2 H :s -7.0269
3 H :s -0.9820
4 H :pz 0.0437
5 H :pz -1.8156
6 H :dxx 0.3225
7 H :dyy 0.3225
8 H :dzz 0.3113
9 Cl :s -0.0204
10 Cl :s -0.1903
11 Cl :s -0.5625
12 Cl :s 0.6253
13 Cl :s -1.0054
14 Cl :pz -4.2813
15 Cl :pz -14.0493
16 Cl :pz 6.3854
17 Cl :pz 5.4020
18 Cl :dxx 0.0437
19 Cl :dyy 0.0437
20 Cl :dzz 0.1635
21 Cl :dxx 0.3511
22 Cl :dyy 0.3511
23 Cl :dzz 1.2603
24 Cl :fxxz 0.6619
25 Cl :fyyz 0.6619
26 Cl :fzzz 0.6875
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522
2 H :px -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831
3 H :dxz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403
4 Cl :px -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561
5 Cl :px -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114
6 Cl :px 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825
7 Cl :px 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643
8 Cl :dxz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789
9 Cl :dxz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425
10 Cl :fxxx 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
11 Cl :fxyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
12 Cl :fxzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875
Orbital 8 9 10 11 12
1 H :px 0.0000 0.0941 1.1567 -0.5686 0.0949
2 H :px -0.0000 -0.4319 -0.5741 0.7451 -0.1114
3 H :dxz -0.0000 0.2120 0.3980 1.0084 -0.2081
4 Cl :px 0.0000 -0.0582 -0.3863 -0.9283 -2.8556
5 Cl :px 0.0000 -0.2420 -1.3443 -3.5675 -11.8802
6 Cl :px -0.0000 0.0742 0.5757 1.2771 3.5808
7 Cl :px -0.0000 0.2357 0.6709 1.3114 4.8173
8 Cl :dxz 0.0000 0.6415 -0.0044 -0.1027 0.0116
9 Cl :dxz -0.0000 -0.5720 0.0550 0.5141 -0.0852
10 Cl :fxxx -0.2041 -0.1140 0.1264 0.3413 1.0212
11 Cl :fxyy 0.6124 -0.1140 0.1264 0.3413 1.0212
12 Cl :fxzz -0.0000 0.5266 -0.1009 -0.0856 1.0947
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522
2 H :py -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831
3 H :dyz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403
4 Cl :py -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561
5 Cl :py -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114
6 Cl :py 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825
7 Cl :py 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643
8 Cl :dyz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789
9 Cl :dyz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425
10 Cl :fxxy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
11 Cl :fyyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581
12 Cl :fyzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0941 1.1567 -0.5686 0.0949
2 H :py -0.0000 -0.4319 -0.5741 0.7451 -0.1114
3 H :dyz -0.0000 0.2120 0.3980 1.0084 -0.2081
4 Cl :py 0.0000 -0.0582 -0.3863 -0.9283 -2.8556
5 Cl :py 0.0000 -0.2420 -1.3443 -3.5675 -11.8802
6 Cl :py -0.0000 0.0742 0.5757 1.2771 3.5808
7 Cl :py -0.0000 0.2357 0.6709 1.3114 4.8173
8 Cl :dyz 0.0000 0.6415 -0.0044 -0.1027 0.0116
9 Cl :dyz -0.0000 -0.5720 0.0550 0.5141 -0.0852
10 Cl :fxxy 0.6124 -0.1140 0.1264 0.3413 1.0212
11 Cl :fyyy -0.2041 -0.1140 0.1264 0.3413 1.0212
12 Cl :fyzz 0.0000 0.5266 -0.1009 -0.0856 1.0947
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0101 0.0454 -0.1608 0.9943
2 Cl :dxy 0.1638 -1.2319 -0.0639 0.0920
3 Cl :dxy 0.8927 0.8623 0.0653 -0.1454
4 Cl :fxyz -0.0062 -0.0357 0.9708 0.2559
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 09:48:05 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 : -460.3341278465734945
Iter. 1: Coupled cluster CC2 energy : -460.3341076716095017
Iter. 2: Coupled cluster CC2 energy : -460.3351506251855199
Iter. 3: Coupled cluster CC2 energy : -460.3352350775671198
Iter. 4: Coupled cluster CC2 energy : -460.3352146622432315
Iter. 5: Coupled cluster CC2 energy : -460.3352137886339506
Iter. 6: Coupled cluster CC2 energy : -460.3352148388213436
Iter. 7: Coupled cluster CC2 energy : -460.3352147653688462
Iter. 8: Coupled cluster CC2 energy : -460.3352147451304290
Iter. 9: Coupled cluster CC2 energy : -460.3352147499484772
CC2 energy converged to within 0.10D-07 is -460.335214749948
Final 2-norm of the CC vector function: 1.68735424D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0861013339
Total MP2 energy: -460.3341278466
Total CC2 energy: -460.3352147499
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4112066527 11.1895022165
2 0.6025522151 16.3962798306
3 0.6118912478 16.6504078385
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.924008097242336
@@ 1 2 -459.732662534887368
@@ 1 3 -459.723323502151231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0907 %
Double Excitation Contribution : 2.9093 %
||T1||/||T2|| : 5.7769
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 | | 0.957202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.036761 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.053699 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.041934 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.035905 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.039021 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.039021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6277 %
Double Excitation Contribution : 2.3723 %
||T1||/||T2|| : 6.4151
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 | | 0.689153 |
| 3 3 | 1 2 | 136 | | -0.689152 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041238 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9016 %
Double Excitation Contribution : 3.0984 %
||T1||/||T2|| : 5.5924
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 | | 0.864624 |
| 1 1 | 3 5 | 87 | | 0.228329 |
| 2 2 | 2 2 | 117 | | -0.256187 |
| 3 3 | 2 2 | 137 | | -0.256193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.044970 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.050004 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.036395 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035205
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2791739482 7.5967095649
2 0.5523599077 15.0304776698
3 0.5592153197 15.2170229197
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.056040801784263
@@ 1 2 -459.782854842277573
@@ 1 3 -459.775999430277352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4658 %
Double Excitation Contribution (+/-): 0.1449 % / 0.3893 %
||T1||/||T2|| : 13.6454
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 | | 0.933661 |
| 1 1 | 2 5 | 86 | | 0.281634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015795 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018259 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016565 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4155 %
Double Excitation Contribution (+/-): 0.2103 % / 0.3742 %
||T1||/||T2|| : 13.0417
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 | | 0.661590 |
| 3 3 | 1 2 | 136 | | 0.661582 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.016875 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.016871 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3129 %
Double Excitation Contribution (+/-): 0.2001 % / 0.4870 %
||T1||/||T2|| : 12.0226
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 | | -0.255053 |
| 1 1 | 2 5 | 86 | | 0.876636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.019120 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.016964 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017137 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.016964 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016578
*******************************************************************************
--------------------------
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 0.2372863227 6.4568892958
2 0.4782096443 13.0127463628
3 0.5528161488 15.0428926230
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.097928427211741
@@ 2 2 -459.857005105689495
@@ 2 3 -459.782398601129216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1951 %
Double Excitation Contribution : 3.8049 %
||T1||/||T2|| : 5.0281
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 | | 0.954326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045929 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.093118 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.039462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1226 %
Double Excitation Contribution : 3.8774 %
||T1||/||T2|| : 4.9790
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 | | 0.940680 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.082863 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.069510 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.049564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9216 %
Double Excitation Contribution : 3.0784 %
||T1||/||T2|| : 5.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.964178 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067730 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048327 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.036525 |
| 1 2 2 2 | 1 2 2 1 | 72 107 | 10672 | -0.035208 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.036525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035091
*******************************************************************************
--------------------------
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 0.2150541254 5.8519204319
2 0.4586267148 12.4798677448
3 0.5361523643 14.5894479793
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.120160624557741
@@ 2 2 -459.876588035169448
@@ 2 3 -459.799062385676336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0199 %
Double Excitation Contribution (+/-): 0.2112 % / 0.7689 %
||T1||/||T2|| : 10.0515
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 | | 0.957294 |
| 1 2 | 2 2 | 73 | | 0.214010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025518 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.038997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8585 %
Double Excitation Contribution (+/-): 0.3388 % / 0.8027 %
||T1||/||T2|| : 9.3062
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 | | 0.924009 |
| 1 2 | 3 2 | 74 | | 0.264501 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.035434 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.038073 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024467 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.023705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0505 %
Double Excitation Contribution (+/-): 0.2661 % / 0.6835 %
||T1||/||T2|| : 10.2134
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 | | -0.244736 |
| 1 2 | 3 2 | 74 | | 0.954119 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.020590 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.020330 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025662 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019489
*******************************************************************************
--------------------------
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 0.2372863227 6.4568892958
2 0.4782096443 13.0127463628
3 0.5528161488 15.0428926230
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.097928427211741
@@ 3 2 -459.857005105689495
@@ 3 3 -459.782398601129216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1951 %
Double Excitation Contribution : 3.8049 %
||T1||/||T2|| : 5.0281
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 | | 0.954326 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.093118 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.039462 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1226 %
Double Excitation Contribution : 3.8774 %
||T1||/||T2|| : 4.9790
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 | | 0.940680 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.049564 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.069510 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.082863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9216 %
Double Excitation Contribution : 3.0784 %
||T1||/||T2|| : 5.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.964178 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.036525 |
| 3 2 1 2 | 2 4 4 2 | 32 119 | 11832 | -0.035208 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.036525 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048327 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035091
*******************************************************************************
--------------------------
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 0.2150541254 5.8519204319
2 0.4586267148 12.4798677448
3 0.5361523643 14.5894479793
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.120160624557741
@@ 3 2 -459.876588035169448
@@ 3 3 -459.799062385676336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0199 %
Double Excitation Contribution (+/-): 0.2112 % / 0.7689 %
||T1||/||T2|| : 10.0515
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 | | 0.957294 |
| 1 3 | 2 2 | 81 | | 0.214010 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.038997 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8585 %
Double Excitation Contribution (+/-): 0.3388 % / 0.8027 %
||T1||/||T2|| : 9.3062
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 | | 0.924009 |
| 1 3 | 3 2 | 82 | | 0.264501 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.023705 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024467 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.035434 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.038073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0505 %
Double Excitation Contribution (+/-): 0.2661 % / 0.6835 %
||T1||/||T2|| : 10.2134
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 | | -0.244736 |
| 1 3 | 3 2 | 82 | | 0.954119 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.020590 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.020330 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023632 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019489
*******************************************************************************
--------------------------
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 0.6025523506 16.3962835177
2 0.6044094159 16.4468168354
3 0.6486882659 17.6517056349
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.732662399387436
@@ 4 2 -459.730805334078298
@@ 4 3 -459.686526484086812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2233 %
Double Excitation Contribution : 2.7767 %
||T1||/||T2|| : 5.9173
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 | | 0.687730 |
| 3 2 | 1 2 | 31 | | 0.687718 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044366 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037936 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044366 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.033327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3446 %
Double Excitation Contribution : 2.6554 %
||T1||/||T2|| : 6.0547
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 | | -0.681726 |
| 3 2 | 1 2 | 31 | | 0.681733 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035594 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035594 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035593 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4072 %
Double Excitation Contribution : 2.5928 %
||T1||/||T2|| : 6.1293
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 | | 0.679900 |
| 3 2 | 2 2 | 32 | | -0.679919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009452 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007470 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009452 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011123 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007470 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011122 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.009059 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012476 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031291 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013372 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.006540 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031291 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006540 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.013757 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.013757 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009191 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031290 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006540 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.013757 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.009058 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009191 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012476 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031290 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013371 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.006540 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.013757 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.020256 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.006829 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008690 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.007009 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.006563 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.006564 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.020255 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.020254 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.006828 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.006828 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008690 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008690 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.020255 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.006829 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008690 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.007009 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | 8384 | 0.006564 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.007009 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.007009 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | 9176 | -0.006563 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.017279 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | -0.007596 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.017279 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.008738 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.022295 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013749 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010424 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.007065 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.011009 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.009467 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008268 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.007215 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.009521 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.007874 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009554 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014968 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.006793 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011413 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.007924 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.007874 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.010436 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.012143 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007313 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.008550 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.011009 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.006940 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.007166 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.017279 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.007874 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007544 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009554 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008855 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.008009 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022859 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010424 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.007844 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.011009 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007001 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.026418 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015443 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.011116 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.011009 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007544 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009554 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008855 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.008009 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | 0.007595 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.017278 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.008738 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.022293 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009554 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014968 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.006792 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011413 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.007923 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.007874 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013749 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010423 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.007064 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.011009 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.026417 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015442 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.011116 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.011009 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.009520 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022858 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010423 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.007844 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.011009 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007001 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.010436 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.012142 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.007214 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007312 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.008550 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.009467 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008268 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.011009 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.006940 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.007166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.006441
*******************************************************************************
--------------------------
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 0.5818331589 15.8324856329
2 0.6063688907 16.5001368583
3 0.6213435782 16.9076188337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.753381591049902
@@ 4 2 -459.728845859229125
@@ 4 3 -459.713871171715539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2586 %
Double Excitation Contribution (+/-): 0.1982 % / 0.5432 %
||T1||/||T2|| : 11.5709
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 | | 0.683679 |
| 3 2 | 1 2 | 31 | | 0.683679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009686 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003930 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005474 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003930 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005474 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009686 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004661 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.005514 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.010963 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.006022 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007807 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.013957 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.004271 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.003783 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.003789 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006821 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007808 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.013958 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.003783 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.004271 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004660 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.003789 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.005513 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006820 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.010963 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.006022 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006501 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.004170 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.009804 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006501 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003910 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.004935 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.004170 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006304 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012791 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.009804 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005588 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003911 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004279 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004279 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.005916 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003835 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004901 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.007572 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004071 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006389 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005513 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004711 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.004483 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.006244 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.008072 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016565 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005410 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.003995 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.005881 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005365 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004911 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004860 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003471 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.010801 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.013627 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008211 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008341 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006312 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.008633 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013425 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008640 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005210 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004990 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005286 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.007201 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005044 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005343 |
| 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003789 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004860 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003471 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.010802 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.013628 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008210 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008341 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006312 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.008632 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016565 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005410 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.003995 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.005916 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.007572 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004071 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006389 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005513 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004711 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.004483 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.006244 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.008072 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013425 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005210 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004990 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.005881 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005365 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005286 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.007201 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005044 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005343 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008641 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004901 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004911 |
| 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003790 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.003444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1385 %
Double Excitation Contribution (+/-): 0.2052 % / 0.6563 %
||T1||/||T2|| : 10.7275
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 | | 0.689927 |
| 3 2 | 1 2 | 31 | | -0.689925 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021311 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3140 %
Double Excitation Contribution (+/-): 0.1810 % / 0.5051 %
||T1||/||T2|| : 12.0318
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 | | 0.678693 |
| 3 2 | 2 2 | 32 | | 0.678710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004589 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003847 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004589 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005497 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003847 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005496 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.003800 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003914 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.003634 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008659 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | 0.003329 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005970 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014581 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.007021 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.003470 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.003878 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006294 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.004525 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005969 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014580 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006294 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.003802 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003915 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.007019 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.004525 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.003634 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008659 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.003471 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | -0.003329 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.003878 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004905 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004434 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004270 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.010283 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004903 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.003460 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004465 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.009329 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.010284 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.003461 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004132 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004464 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | 0.003466 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004269 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | -0.003888 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | 0.003465 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.003597 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003789 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004434 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003659 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006662 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008560 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.004301 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.013763 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010264 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006561 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004556 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004273 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003420 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005489 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003450 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003874 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | 0.003654 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003564 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004471 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007708 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.006999 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005884 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005364 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.003434 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003883 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003913 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005117 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004694 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003495 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003548 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003448 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | -0.003459 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003763 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004098 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005848 |
| 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003374 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004232 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003879 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011433 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004045 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003350 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003980 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.007849 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.012180 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004832 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007123 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.005154 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003764 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004471 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004232 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003879 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003659 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006662 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008560 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.004300 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.013761 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010263 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004098 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007708 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.006999 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005885 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.005365 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.003434 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003882 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003913 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005848 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006562 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004557 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003420 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005489 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.007848 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.012180 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004832 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007123 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.005153 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003564 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011434 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004046 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003349 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003980 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003374 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005117 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004273 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004694 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | 0.003654 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003495 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003547 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003449 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003874 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003447 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | -0.003459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003313
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 : -460.3352147499484772
Iter. 1: Coupled cluster CCSD energy : -460.3481704604427023
Iter. 2: Coupled cluster CCSD energy : -460.3532974204756556
Iter. 3: Coupled cluster CCSD energy : -460.3532125114541600
Iter. 4: Coupled cluster CCSD energy : -460.3532365477588542
Iter. 5: Coupled cluster CCSD energy : -460.3532444578801233
Iter. 6: Coupled cluster CCSD energy : -460.3532446113039214
Iter. 7: Coupled cluster CCSD energy : -460.3532446943071363
Iter. 8: Coupled cluster CCSD energy : -460.3532447949944526
Iter. 9: Coupled cluster CCSD energy : -460.3532447503044978
Iter. 10: Coupled cluster CCSD energy : -460.3532447403927677
CCSD energy converged to within 0.10D-07 is -460.353244740393
Final 2-norm of the CC vector function: 6.84629477D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.3352147499
Total CCSD energy: -460.3532447404
+--------------------------------------------+
! 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 0.4087178716 11.1217790382
2 0.5970149680 16.2456036725
3 0.6065750304 16.5057462041
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.944526868768605
@@ 1 2 -459.756229772423069
@@ 1 3 -459.746669710003744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4427 %
Double Excitation Contribution : 4.5573 %
||T1||/||T2|| : 4.5763
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 | | 0.945433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.083890 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051207 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.043663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3324 %
Double Excitation Contribution : 3.6676 %
||T1||/||T2|| : 5.1250
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 | | 0.684288 |
| 3 3 | 1 2 | 136 | | -0.684288 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.049826 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.049826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6463 %
Double Excitation Contribution : 5.3537 %
||T1||/||T2|| : 4.2046
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 | | 0.850573 |
| 1 1 | 3 5 | 87 | | 0.231807 |
| 2 2 | 2 2 | 117 | | -0.260352 |
| 3 3 | 2 2 | 137 | | -0.260353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.055355 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.093033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
--------------------------
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 0.2774733779 7.5504346944
2 0.5497609922 14.9597575812
3 0.5569992627 15.1567209417
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.075771362479998
@@ 1 2 -459.803483748237397
@@ 1 3 -459.796245477702371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2625 %
Double Excitation Contribution (+/-): 0.1491 % / 0.5884 %
||T1||/||T2|| : 11.6018
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 | | 0.931929 |
| 1 1 | 2 5 | 86 | | 0.283728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018372 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022668 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018980 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1954 %
Double Excitation Contribution (+/-): 0.2347 % / 0.5700 %
||T1||/||T2|| : 11.1031
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 | | 0.656151 |
| 3 3 | 1 2 | 136 | | 0.656151 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021632 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021632 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.025836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0498 %
Double Excitation Contribution (+/-): 0.2010 % / 0.7492 %
||T1||/||T2|| : 10.2099
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 | | -0.254788 |
| 1 1 | 2 5 | 86 | | 0.863431 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024646 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.019775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019496
*******************************************************************************
--------------------------
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 0.2315644425 6.3011890135
2 0.4754073619 12.9364923813
3 0.5485376496 14.9264687368
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.121680297919113
@@ 2 2 -459.877837378478318
@@ 2 3 -459.804707090795489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4982 %
Double Excitation Contribution : 6.5018 %
||T1||/||T2|| : 3.7921
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 | | 0.937565 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.058572 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.140507 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.060129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7113 %
Double Excitation Contribution : 5.2887 %
||T1||/||T2|| : 4.2318
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 | | 0.924888 |
| 1 2 | 3 2 | 74 | | 0.201899 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.099187 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.048147 |
| 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | -0.046138 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.073761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6420 %
Double Excitation Contribution : 4.3580 %
||T1||/||T2|| : 4.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.952697 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.051109 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079807 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051467 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.042288 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.042288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
*******************************************************************************
--------------------------
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 0.2116384505 5.7589751908
2 0.4566067017 12.4249003919
3 0.5328950303 14.5008114142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.141606289870651
@@ 2 2 -459.896638038725030
@@ 2 3 -459.820349710052142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.1730 % / 1.3178 %
||T1||/||T2|| : 8.1287
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 | | 0.952282 |
| 1 2 | 2 2 | 73 | | 0.222914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027956 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.059701 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6179 %
Double Excitation Contribution (+/-): 0.2807 % / 1.1014 %
||T1||/||T2|| : 8.4472
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 | | -0.200071 |
| 1 2 | 2 2 | 73 | | 0.913367 |
| 1 2 | 3 2 | 74 | | 0.287283 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.030547 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.048734 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.025019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7545 %
Double Excitation Contribution (+/-): 0.2312 % / 1.0143 %
||T1||/||T2|| : 8.9043
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 | | -0.265399 |
| 1 2 | 3 2 | 74 | | 0.945684 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.034466 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029956 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022321
*******************************************************************************
--------------------------
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 0.2315644425 6.3011890135
2 0.4754073619 12.9364923813
3 0.5485376496 14.9264687368
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.121680297919113
@@ 3 2 -459.877837378478318
@@ 3 3 -459.804707090795489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4982 %
Double Excitation Contribution : 6.5018 %
||T1||/||T2|| : 3.7921
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 | | 0.937565 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.058572 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.140507 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.060129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7113 %
Double Excitation Contribution : 5.2887 %
||T1||/||T2|| : 4.2318
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 | | 0.924888 |
| 1 3 | 3 2 | 82 | | 0.201899 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.073761 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.099187 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.048147 |
| 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | -0.046138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6420 %
Double Excitation Contribution : 4.3580 %
||T1||/||T2|| : 4.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.952697 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.042288 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.051109 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.042288 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051467 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
*******************************************************************************
--------------------------
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 0.2116384505 5.7589751908
2 0.4566067017 12.4249003919
3 0.5328950303 14.5008114142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.141606289870651
@@ 3 2 -459.896638038725030
@@ 3 3 -459.820349710052142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.1730 % / 1.3178 %
||T1||/||T2|| : 8.1287
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 | | 0.952282 |
| 1 3 | 2 2 | 81 | | 0.222914 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.059701 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.028920 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6179 %
Double Excitation Contribution (+/-): 0.2807 % / 1.1014 %
||T1||/||T2|| : 8.4472
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 | | -0.200071 |
| 1 3 | 2 2 | 81 | | 0.913367 |
| 1 3 | 3 2 | 82 | | 0.287283 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.025019 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.030547 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7545 %
Double Excitation Contribution (+/-): 0.2312 % / 1.0143 %
||T1||/||T2|| : 8.9043
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 | | -0.265399 |
| 1 3 | 3 2 | 82 | | 0.945684 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.034466 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026340 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022321
*******************************************************************************
--------------------------
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 0.5970152060 16.2456101505
2 0.5983683536 16.2824311687
3 0.6411696835 17.4471146018
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.756229534363399
@@ 4 2 -459.754876386798799
@@ 4 3 -459.712075056881929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7371 %
Double Excitation Contribution : 4.2629 %
||T1||/||T2|| : 4.7390
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 | | 0.682169 |
| 3 2 | 1 2 | 31 | | 0.682169 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.055381 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043962 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.055381 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9176 %
Double Excitation Contribution : 4.0824 %
||T1||/||T2|| : 4.8472
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 | | -0.675837 |
| 3 2 | 1 2 | 31 | | 0.675837 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.041281 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.041281 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.041281 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.041281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7222 %
Double Excitation Contribution : 4.2778 %
||T1||/||T2|| : 4.7304
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 | | 0.672566 |
| 3 2 | 2 2 | 32 | | -0.672584 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010299 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.008575 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010300 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010917 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.008575 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010916 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009310 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009309 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012450 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.015256 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039302 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018170 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009349 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039302 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009349 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.008934 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.016849 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.008934 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.016849 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.014672 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039301 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.008934 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009349 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.016849 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012449 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.014671 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.015256 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039301 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008934 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018169 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009349 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.016849 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.037292 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012509 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014907 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.009200 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.037292 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.037291 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012508 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012508 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014907 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014907 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.037292 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012508 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014907 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.009200 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.009200 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.009200 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026710 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026710 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013689 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.020021 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013527 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010022 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.015792 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010683 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.010804 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012132 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.011089 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014863 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011505 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009851 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.010805 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008974 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.011691 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009615 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.015792 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026710 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.010804 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009578 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012132 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.013777 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.012181 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030474 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010022 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009404 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.015792 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010254 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.029491 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.016396 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.012352 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.015792 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009578 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012132 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.011089 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.013777 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.012181 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026709 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013688 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.020020 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012132 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014863 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011504 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009850 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.010804 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013527 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010021 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.015792 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.029490 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.016395 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.012352 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.015792 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010682 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030473 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010021 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009404 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.015792 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010254 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008974 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.011691 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009615 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.015792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.008273
*******************************************************************************
--------------------------
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 0.5779211888 15.7260355123
2 0.5997320018 16.3195379244
3 0.6164216833 16.7736872591
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.775323551562280
@@ 4 2 -459.753512738576831
@@ 4 3 -459.736823057112076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9866 %
Double Excitation Contribution (+/-): 0.1857 % / 0.8277 %
||T1||/||T2|| : 9.8831
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 | | 0.682066 |
| 3 2 | 1 2 | 31 | | 0.682066 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011210 |
| 3 2 1 1 | 3 1 5 4 | 43 31 | (-) 3043 | -0.004051 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005903 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005329 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005903 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004487 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005329 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011210 |
| 3 2 1 1 | 1 3 4 5 | 31 43 | (-) 4231 | 0.004051 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004487 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006002 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007279 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012054 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007335 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007340 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.016945 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005704 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004693 |
| 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.004209 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.004897 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.005302 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008315 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007340 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.016945 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004693 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.004897 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005704 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006002 |
| 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.004209 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.005302 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007279 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008315 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012054 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007335 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006897 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.006930 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.013414 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006897 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.005392 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005057 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.006930 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006848 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012801 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.013414 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005981 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.005392 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006014 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006014 |
| 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | -0.004139 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.009136 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004404 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.009960 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004133 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005922 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006103 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004119 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005434 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005335 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012065 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019346 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006152 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005504 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006279 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005045 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005356 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004548 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.010806 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.017636 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008382 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.009330 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006219 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.010680 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004118 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.014988 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007536 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005265 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006813 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004434 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.004779 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.007876 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004565 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005667 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004548 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.010806 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.017636 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008382 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.009330 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006219 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.010680 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004118 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019346 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006152 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005504 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004434 |
| 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | 0.004139 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.009136 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.009960 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004133 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005922 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006103 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004119 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005434 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005335 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012065 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.014988 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005265 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006813 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006279 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005045 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.004779 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.007876 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004565 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005667 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007536 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004404 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.004027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7288 %
Double Excitation Contribution (+/-): 0.1949 % / 1.0763 %
||T1||/||T2|| : 8.8129
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 | | 0.689058 |
| 3 2 | 1 2 | 31 | | -0.689058 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026415 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.1530 % / 0.8764 %
||T1||/||T2|| : 9.8049
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 | | 0.677176 |
| 3 2 | 2 2 | 32 | | 0.677176 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.020690 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.020690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
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 : -460.3532447403927677
Iter. 1: Coupled cluster CC3 energy : -460.3619471547888224
Iter. 2: Coupled cluster CC3 energy : -460.3623257408405038
Iter. 3: Coupled cluster CC3 energy : -460.3625093761941685
Iter. 4: Coupled cluster CC3 energy : -460.3625217681123445
Iter. 5: Coupled cluster CC3 energy : -460.3625173343265260
Iter. 6: Coupled cluster CC3 energy : -460.3625172099056044
Iter. 7: Coupled cluster CC3 energy : -460.3625172679550701
Iter. 8: Coupled cluster CC3 energy : -460.3625171619917751
Iter. 9: Coupled cluster CC3 energy : -460.3625171597980739
CC3 energy converged to within 0.10D-07 is -460.362517159798
Final 2-norm of the CC vector function: 4.43739008D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.3532447404
Total CC3 energy: -460.3625171598
+--------------------------------------------+
! 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= 0.606575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4052319853 11.0269232475
2 0.5947801882 16.1847922206
3 0.6028644043 16.4047749323
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.957285174449396
@@ 1 2 -459.767736971632473
@@ 1 3 -459.759652755482364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5376 %
Double Excitation Contribution : 5.4624 %
||T1||/||T2|| : 4.1602
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 | | 0.941855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.098649 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055596 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9044 %
Double Excitation Contribution : 5.0956 %
||T1||/||T2|| : 4.3157
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 | | 0.680857 |
| 3 3 | 1 2 | 136 | | -0.680857 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054479 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054479 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.048667 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.048667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194838
Printed all double excitations greater than 0.045147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3940 %
Double Excitation Contribution : 10.6060 %
||T1||/||T2|| : 2.9032
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 | | 0.816747 |
| 1 1 | 3 5 | 87 | | 0.208512 |
| 2 2 | 2 2 | 117 | | -0.262140 |
| 3 3 | 2 2 | 137 | | -0.262140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.073190 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.142788 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.091927 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.091927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.189097
Printed all double excitations greater than 0.065134
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= 0.602864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405238 11.027086
2 0.594783 16.184862
3 0.602875 16.405061
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.759642259418740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5376 %
Double Excitation Contribution : 5.4624 %
||T1||/||T2|| : 4.1602
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 | | 0.941856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.098648 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055597 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9044 %
Double Excitation Contribution : 5.0956 %
||T1||/||T2|| : 4.3157
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 | | 0.680857 |
| 3 3 | 1 2 | 136 | | -0.680857 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054479 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054479 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.048667 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.048667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194838
Printed all double excitations greater than 0.045147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3939 %
Double Excitation Contribution : 10.6061 %
||T1||/||T2|| : 2.9032
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 | | 0.816747 |
| 1 1 | 3 5 | 87 | | 0.208511 |
| 2 2 | 2 2 | 117 | | -0.262142 |
| 3 3 | 2 2 | 137 | | -0.262142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.073192 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.142789 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.091927 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.091927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.189097
Printed all double excitations greater than 0.065134
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= 0.594783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405258 11.027629
2 0.594799 16.185309
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.767717987447043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5410 %
Double Excitation Contribution : 5.4590 %
||T1||/||T2|| : 4.1615
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 | | 0.941871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.098606 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055579 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9304 %
Double Excitation Contribution : 5.0696 %
||T1||/||T2|| : 4.3273
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 | | 0.680945 |
| 3 3 | 1 2 | 136 | | -0.680945 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054454 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054454 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.047891 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.047891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045032
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405658 11.038522
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405658 11.038506
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.956859517697296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6102 %
Double Excitation Contribution : 5.3898 %
||T1||/||T2|| : 4.1897
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 | | 0.942195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.097464 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.055285 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.048857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194536
Printed all double excitations greater than 0.046432
--------------------------
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= 0.556999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2777623938 7.5582992157
2 0.5489100493 14.9366022478
3 0.5558878360 15.1264774834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.084754766036838
@@ 1 2 -459.813607110514113
@@ 1 3 -459.806629323786467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.1718 % / 0.6779 %
||T1||/||T2|| : 10.8023
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 | | 0.931962 |
| 1 1 | 2 5 | 86 | | 0.282554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020729 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024850 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020694 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2778 % / 0.6870 %
||T1||/||T2|| : 10.1317
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 | | 0.652024 |
| 3 3 | 1 2 | 136 | | 0.652023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026095 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026095 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.2462 % / 0.8803 %
||T1||/||T2|| : 9.3687
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 | | -0.250816 |
| 1 1 | 2 5 | 86 | | 0.857229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.027781 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8939
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
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= 0.555888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277762 7.558299
2 0.548910 14.936596
3 0.555888 15.126481
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 -459.806629186248017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.1718 % / 0.6779 %
||T1||/||T2|| : 10.8023
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 | | 0.931962 |
| 1 1 | 2 5 | 86 | | 0.282554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020729 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024850 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020694 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2778 % / 0.6870 %
||T1||/||T2|| : 10.1317
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 | | 0.652024 |
| 3 3 | 1 2 | 136 | | 0.652023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026095 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026095 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.2462 % / 0.8803 %
||T1||/||T2|| : 9.3687
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 | | -0.250817 |
| 1 1 | 2 5 | 86 | | 0.857232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.027781 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8939
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
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= 0.548910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277762 7.558300
2 0.548909 14.936560
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.813608645410284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.1718 % / 0.6779 %
||T1||/||T2|| : 10.8023
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 | | 0.931962 |
| 1 1 | 2 5 | 86 | | 0.282554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020729 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024850 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020694 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2778 % / 0.6870 %
||T1||/||T2|| : 10.1317
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 | | 0.652024 |
| 3 3 | 1 2 | 136 | | 0.652023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026095 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026095 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277970 7.563956
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277970 7.563956
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.084546893679374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1609 %
Double Excitation Contribution (+/-): 0.1696 % / 0.6695 %
||T1||/||T2|| : 10.8706
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 | | 0.931986 |
| 1 1 | 2 5 | 86 | | 0.282608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020475 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024646 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020552 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018321
*******************************************************************************
--------------------------
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= 0.548538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2265950612 6.1659652709
2 0.4725768010 12.8594688995
3 0.5460015775 14.8574587038
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.135922098578988
@@ 2 2 -459.889940358842125
@@ 2 3 -459.816515582328407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8136 %
Double Excitation Contribution : 8.1864 %
||T1||/||T2|| : 3.3489
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 | | 0.927950 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063724 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.169298 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069466 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.057557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3076 %
Double Excitation Contribution : 6.6924 %
||T1||/||T2|| : 3.7339
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 | | 0.917811 |
| 1 2 | 3 2 | 74 | | 0.198222 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.123645 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.056458 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084088 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193192
Printed all double excitations greater than 0.051739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5781 %
Double Excitation Contribution : 5.4219 %
||T1||/||T2|| : 4.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.947441 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.078266 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087500 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046570
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= 0.546002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226600 6.166108
2 0.472576 12.859460
3 0.546003 14.857502
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.816513982538197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8136 %
Double Excitation Contribution : 8.1864 %
||T1||/||T2|| : 3.3489
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 | | 0.927953 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063724 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.169298 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069466 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.057557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3076 %
Double Excitation Contribution : 6.6924 %
||T1||/||T2|| : 3.7339
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 | | 0.917815 |
| 1 2 | 3 2 | 74 | | 0.198215 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.123646 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.056459 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084088 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193192
Printed all double excitations greater than 0.051739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5781 %
Double Excitation Contribution : 5.4219 %
||T1||/||T2|| : 4.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.947445 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.078266 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087501 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046570
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= 0.472576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226782 6.171054
2 0.472657 12.861650
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.889860193641368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8704 %
Double Excitation Contribution : 8.1296 %
||T1||/||T2|| : 3.3616
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 | | 0.928295 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063596 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.168314 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069197 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.057379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3583 %
Double Excitation Contribution : 6.6417 %
||T1||/||T2|| : 3.7492
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 | | 0.918112 |
| 1 2 | 3 2 | 74 | | 0.198244 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.122730 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.056221 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.083702 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193244
Printed all double excitations greater than 0.051543
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227347 6.186413
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227346 6.186386
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.135171655448005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0292 %
Double Excitation Contribution : 7.9708 %
||T1||/||T2|| : 3.3979
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 | | 0.929250 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063219 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.165549 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.068434 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | -0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056465
*******************************************************************************
--------------------------
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= 0.532895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2083381632 5.6691698055
2 0.4546674410 12.3721304254
3 0.5304417076 14.4340531077
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.154178996557562
@@ 2 2 -459.907849718777243
@@ 2 3 -459.832075452152935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.2084 % / 1.6564 %
||T1||/||T2|| : 7.2542
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 | | 0.949747 |
| 1 2 | 2 2 | 73 | | 0.225120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031668 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.072412 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.033302 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1968 %
Double Excitation Contribution (+/-): 0.3955 % / 1.4077 %
||T1||/||T2|| : 7.3794
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 | | -0.204048 |
| 1 2 | 2 2 | 73 | | 0.912210 |
| 1 2 | 3 2 | 74 | | 0.283984 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.040011 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.060731 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028488 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2635 %
Double Excitation Contribution (+/-): 0.2889 % / 1.4476 %
||T1||/||T2|| : 7.5224
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 | | -0.266117 |
| 1 2 | 3 2 | 74 | | 0.942810 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.060938 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033225 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026355
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= 0.530442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208338 5.669159
2 0.454663 12.372007
3 0.530440 14.434012
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.832076979995293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.2084 % / 1.6564 %
||T1||/||T2|| : 7.2542
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 | | 0.949749 |
| 1 2 | 2 2 | 73 | | 0.225110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031668 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.072412 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.033302 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1967 %
Double Excitation Contribution (+/-): 0.3955 % / 1.4077 %
||T1||/||T2|| : 7.3794
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 | | -0.204034 |
| 1 2 | 2 2 | 73 | | 0.912220 |
| 1 2 | 3 2 | 74 | | 0.283962 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.040011 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.060732 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028488 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2635 %
Double Excitation Contribution (+/-): 0.2889 % / 1.4476 %
||T1||/||T2|| : 7.5224
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 | | -0.266087 |
| 1 2 | 3 2 | 74 | | 0.942820 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.060938 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033225 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026355
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= 0.454663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208482 5.673082
2 0.454724 12.373677
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.907792898140315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1481 %
Double Excitation Contribution (+/-): 0.2071 % / 1.6448 %
||T1||/||T2|| : 7.2800
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 | | 0.949865 |
| 1 2 | 2 2 | 73 | | 0.224947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031505 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.071981 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.033191 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2131 %
Double Excitation Contribution (+/-): 0.3906 % / 1.3964 %
||T1||/||T2|| : 7.4136
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 | | -0.203853 |
| 1 2 | 2 2 | 73 | | 0.912354 |
| 1 2 | 3 2 | 74 | | 0.283914 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.039609 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.060288 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028354 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026735
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208914 5.684832
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208914 5.684831
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.153603447884734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1849 %
Double Excitation Contribution (+/-): 0.2038 % / 1.6113 %
||T1||/||T2|| : 7.3549
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 | | 0.950168 |
| 1 2 | 2 2 | 73 | | 0.224545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031100 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.070666 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.032815 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | 0.027088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026945
*******************************************************************************
--------------------------
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= 0.548538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2265950612 6.1659652709
2 0.4725768010 12.8594688995
3 0.5460015775 14.8574587038
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.135922098578988
@@ 3 2 -459.889940358842125
@@ 3 3 -459.816515582328407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8136 %
Double Excitation Contribution : 8.1864 %
||T1||/||T2|| : 3.3489
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 | | 0.927950 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063724 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.169298 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069466 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.057557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3076 %
Double Excitation Contribution : 6.6924 %
||T1||/||T2|| : 3.7339
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 | | 0.917811 |
| 1 3 | 3 2 | 82 | | 0.198222 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053529 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084088 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.123645 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.056458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193192
Printed all double excitations greater than 0.051739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5781 %
Double Excitation Contribution : 5.4219 %
||T1||/||T2|| : 4.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.947441 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.078266 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058479 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046570
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= 0.546002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226600 6.166108
2 0.472576 12.859460
3 0.546003 14.857502
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.816513982538197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8136 %
Double Excitation Contribution : 8.1864 %
||T1||/||T2|| : 3.3489
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 | | 0.927953 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063724 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.169298 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069466 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.057557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3076 %
Double Excitation Contribution : 6.6924 %
||T1||/||T2|| : 3.7339
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 | | 0.917815 |
| 1 3 | 3 2 | 82 | | 0.198215 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053529 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084088 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.123646 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.056459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193192
Printed all double excitations greater than 0.051739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5781 %
Double Excitation Contribution : 5.4219 %
||T1||/||T2|| : 4.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.947445 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.078266 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058479 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046570
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= 0.472576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226782 6.171054
2 0.472657 12.861650
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.889860193641312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8704 %
Double Excitation Contribution : 8.1296 %
||T1||/||T2|| : 3.3616
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 | | 0.928295 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063596 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.168314 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069197 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.057379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3583 %
Double Excitation Contribution : 6.6417 %
||T1||/||T2|| : 3.7492
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 | | 0.918112 |
| 1 3 | 3 2 | 82 | | 0.198244 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053223 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.083702 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.122730 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.056221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193244
Printed all double excitations greater than 0.051543
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227347 6.186413
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227346 6.186386
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.135171655448005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0292 %
Double Excitation Contribution : 7.9708 %
||T1||/||T2|| : 3.3979
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 | | 0.929250 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063219 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.165549 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.068434 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | -0.056855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056465
*******************************************************************************
--------------------------
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= 0.532895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2083381632 5.6691698055
2 0.4546674410 12.3721304254
3 0.5304417076 14.4340531077
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.154178996557505
@@ 3 2 -459.907849718777243
@@ 3 3 -459.832075452152935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.2084 % / 1.6564 %
||T1||/||T2|| : 7.2542
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 | | 0.949747 |
| 1 3 | 2 2 | 81 | | 0.225120 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.072412 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.033302 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027421 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1968 %
Double Excitation Contribution (+/-): 0.3955 % / 1.4077 %
||T1||/||T2|| : 7.3794
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 | | -0.204048 |
| 1 3 | 2 2 | 81 | | 0.912210 |
| 1 3 | 3 2 | 82 | | 0.283984 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026913 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028488 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.040011 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.060731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2635 %
Double Excitation Contribution (+/-): 0.2889 % / 1.4476 %
||T1||/||T2|| : 7.5224
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 | | -0.266117 |
| 1 3 | 3 2 | 82 | | 0.942810 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.060938 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029867 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026355
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= 0.530442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208338 5.669159
2 0.454663 12.372007
3 0.530440 14.434012
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.832076979995236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.2084 % / 1.6564 %
||T1||/||T2|| : 7.2542
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 | | 0.949749 |
| 1 3 | 2 2 | 81 | | 0.225110 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.072412 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.033302 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027421 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1967 %
Double Excitation Contribution (+/-): 0.3955 % / 1.4077 %
||T1||/||T2|| : 7.3794
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 | | -0.204034 |
| 1 3 | 2 2 | 81 | | 0.912220 |
| 1 3 | 3 2 | 82 | | 0.283962 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026913 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028488 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.040011 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.060732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2635 %
Double Excitation Contribution (+/-): 0.2889 % / 1.4476 %
||T1||/||T2|| : 7.5224
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 | | -0.266087 |
| 1 3 | 3 2 | 82 | | 0.942820 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.060938 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029867 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026355
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= 0.454663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208482 5.673082
2 0.454724 12.373677
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.907792898140315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1481 %
Double Excitation Contribution (+/-): 0.2071 % / 1.6448 %
||T1||/||T2|| : 7.2800
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 | | 0.949865 |
| 1 3 | 2 2 | 81 | | 0.224947 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.071981 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.033191 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027343 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2131 %
Double Excitation Contribution (+/-): 0.3906 % / 1.3964 %
||T1||/||T2|| : 7.4136
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 | | -0.203853 |
| 1 3 | 2 2 | 81 | | 0.912354 |
| 1 3 | 3 2 | 82 | | 0.283914 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026756 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028354 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.039609 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.060288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026735
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208914 5.684832
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208914 5.684831
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.153603447884734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1849 %
Double Excitation Contribution (+/-): 0.2038 % / 1.6113 %
||T1||/||T2|| : 7.3549
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 | | 0.950168 |
| 1 3 | 2 2 | 81 | | 0.224545 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.070666 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.032815 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | 0.027088 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026945
*******************************************************************************
--------------------------
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= 0.641170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5947208583 16.1831777737
2 0.5965147972 16.2319933346
3 0.6273366824 17.0706994930
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.767796301466888
@@ 4 2 -459.766002362558936
@@ 4 3 -459.735180477425843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6560 %
Double Excitation Contribution : 6.3440 %
||T1||/||T2|| : 3.8422
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 | | 0.676444 |
| 3 2 | 1 2 | 31 | | 0.676444 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.101728 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058739 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193552
Printed all double excitations greater than 0.050375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1403 %
Double Excitation Contribution : 4.8597 %
||T1||/||T2|| : 4.4246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.673840 |
| 3 2 | 1 2 | 31 | | 0.673840 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046310 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046310 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046310 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6790 %
Double Excitation Contribution : 85.3210 %
||T1||/||T2|| : 0.4148
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 | | 0.265129 |
| 3 2 | 2 2 | 32 | | 0.265129 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.826647 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | 7973 | -0.189581 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | 8072 | -0.189581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.076626
Printed all double excitations greater than 0.184739
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= 0.627337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594746 16.183851
2 0.596528 16.232357
3 0.627929 17.086815
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= 0.627929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594745 16.183830
2 0.596528 16.232349
3 0.627904 17.086134
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.734613278719223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7098 %
Double Excitation Contribution : 6.2902 %
||T1||/||T2|| : 3.8598
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 | | 0.676608 |
| 3 2 | 1 2 | 31 | | 0.676608 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.099724 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058725 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193608
Printed all double excitations greater than 0.050161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1440 %
Double Excitation Contribution : 4.8560 %
||T1||/||T2|| : 4.4264
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 | | -0.673853 |
| 3 2 | 1 2 | 31 | | 0.673853 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046282 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046282 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046282 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195084
Printed all double excitations greater than 0.044073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2781 %
Double Excitation Contribution : 84.7219 %
||T1||/||T2|| : 0.4247
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 | | 0.271083 |
| 3 2 | 2 2 | 32 | | 0.271083 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.823266 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | 7973 | -0.189270 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | 8072 | -0.189270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.078174
Printed all double excitations greater than 0.184089
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= 0.596528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594796 16.185217
2 0.596558 16.233182
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.765958669657039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8242 %
Double Excitation Contribution : 6.1758 %
||T1||/||T2|| : 3.8977
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 | | 0.676994 |
| 3 2 | 1 2 | 31 | | 0.676994 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.095431 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058697 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193726
Printed all double excitations greater than 0.049702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1531 %
Double Excitation Contribution : 4.8469 %
||T1||/||T2|| : 4.4308
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 | | -0.673885 |
| 3 2 | 1 2 | 31 | | 0.673885 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046217 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046217 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046217 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044032
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594798 16.185273
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 -459.767719302031765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8242 %
Double Excitation Contribution : 6.1758 %
||T1||/||T2|| : 3.8977
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 | | 0.676994 |
| 3 2 | 1 2 | 31 | | 0.676994 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.095431 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.058697 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.058697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193726
Printed all double excitations greater than 0.049702
*******************************************************************************
--------------------------
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= 0.616422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5764869931 15.6870090622
2 0.5780977034 15.7308387187
3 0.5991515793 16.3037438254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.786030166666137
@@ 4 2 -459.784419456376668
@@ 4 3 -459.763365580460800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7826 %
Double Excitation Contribution (+/-): 0.2245 % / 0.9930 %
||T1||/||T2|| : 9.0077
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 | | 0.683114 |
| 3 2 | 1 2 | 31 | | 0.683114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011930 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006383 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005558 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006383 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004589 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005558 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011930 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004589 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006666 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007967 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012766 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007738 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007656 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017964 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005772 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004762 |
| 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005572 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005365 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006354 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009287 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007656 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017964 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004762 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005365 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005772 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006666 |
| 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005572 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006354 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007967 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009287 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012766 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007738 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007368 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008802 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014846 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007368 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006038 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005757 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008802 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007777 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014305 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014846 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006657 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006038 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006514 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006514 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010956 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004670 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010756 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004429 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006396 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006496 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005705 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005646 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012850 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021941 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006303 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005568 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007155 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005641 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005893 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004667 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012944 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021318 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009534 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010527 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006786 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011884 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004487 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016699 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007889 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006874 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004834 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005522 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008609 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005293 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006113 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004667 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012944 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021318 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009534 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010527 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006786 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011884 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004487 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021941 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006303 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005568 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004834 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010956 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010756 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004429 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006396 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006496 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005705 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005646 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012850 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016699 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006874 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007155 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005641 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005522 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008609 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005293 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006113 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007889 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004670 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.004414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9451 %
Double Excitation Contribution (+/-): 0.3434 % / 82.7115 %
||T1||/||T2|| : 0.4517
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 | | -0.276278 |
| 2 3 | 2 2 | 52 | | 0.085883 |
| 3 2 | 1 2 | 31 | | 0.276278 |
| 3 2 | 2 2 | 32 | | -0.085883 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.816720 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.189615 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.189615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.082329
Printed all double excitations greater than 0.182269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7681 %
Double Excitation Contribution (+/-): 0.2684 % / 1.9636 %
||T1||/||T2|| : 6.6185
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 | | 0.681339 |
| 3 2 | 1 2 | 31 | | -0.681339 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.080697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029879
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= 0.599152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576502 15.687404
2 0.578924 15.753334
3 0.599205 16.305187
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.763312550208923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7837 %
Double Excitation Contribution (+/-): 0.2242 % / 0.9921 %
||T1||/||T2|| : 9.0122
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 | | 0.683118 |
| 3 2 | 1 2 | 31 | | 0.683118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011925 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006380 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005555 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006380 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005555 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011925 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004588 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006660 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007963 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012762 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007736 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007653 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017958 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005771 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004762 |
| 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005565 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005363 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006348 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009282 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007653 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017958 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004762 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005363 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005771 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006660 |
| 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005565 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006348 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007963 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009282 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012762 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007736 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007365 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008794 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014838 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007365 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006036 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005748 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008794 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007773 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014297 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014838 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006653 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006036 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006512 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006512 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010947 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004667 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010753 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004425 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006388 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006492 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005704 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005643 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012847 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021931 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006305 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005567 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007148 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005637 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005888 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004666 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012931 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021299 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009529 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010522 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006782 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011878 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004487 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016691 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007885 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006873 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004835 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005517 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008601 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005285 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006107 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004666 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012931 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021299 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009529 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010522 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006782 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011878 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004487 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021931 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006305 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005567 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004835 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010947 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010753 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004425 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006388 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006492 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005704 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005643 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012847 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016691 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006873 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007148 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005637 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005517 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008601 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005285 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006107 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007885 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004667 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.004411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0919 %
Double Excitation Contribution (+/-): 0.3409 % / 81.5672 %
||T1||/||T2|| : 0.4700
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 | | -0.286806 |
| 3 2 | 1 2 | 31 | | 0.286806 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.810575 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.188912 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.188912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.085069
Printed all double excitations greater than 0.181006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7076 %
Double Excitation Contribution (+/-): 0.2686 % / 2.0238 %
||T1||/||T2|| : 6.5286
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 | | 0.680958 |
| 3 2 | 1 2 | 31 | | -0.680958 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.083870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030281
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= 0.578924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576521 15.687924
2 0.579871 15.779091
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= 0.579871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576521 15.687931
2 0.579835 15.778112
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.782682202056151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.2238 % / 0.9908 %
||T1||/||T2|| : 9.0185
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 | | 0.683123 |
| 3 2 | 1 2 | 31 | | 0.683123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011920 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006377 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005554 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006377 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005554 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011920 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004588 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006655 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007957 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012757 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007733 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007650 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017951 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005771 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004760 |
| 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005556 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005360 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006340 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009274 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007650 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017951 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004760 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005360 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005771 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006655 |
| 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005556 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006340 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007957 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009274 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012757 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007733 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007361 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008781 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014828 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007361 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006032 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005739 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008781 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007766 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014285 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014828 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006648 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006032 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006509 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006509 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010933 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004665 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010747 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004421 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006383 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006490 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005703 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005640 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012842 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021911 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006305 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005567 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007139 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005632 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005884 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004665 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012909 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021268 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009519 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010512 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006778 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011870 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004485 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016676 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007883 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006873 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004834 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005509 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008592 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005278 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006103 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004665 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012909 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021268 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009519 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010512 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006778 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011870 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004485 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021911 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006305 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005567 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004834 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010933 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010747 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004421 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006383 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006490 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005703 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005640 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012842 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016676 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006873 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007139 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005632 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005509 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008592 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005278 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006103 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007883 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004665 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.004408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5459 %
Double Excitation Contribution (+/-): 0.3375 % / 80.1166 %
||T1||/||T2|| : 0.4929
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 | | -0.299606 |
| 3 2 | 1 2 | 31 | | 0.299606 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.802782 |
| 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.187857 |
| 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.187857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.088421
Printed all double excitations greater than 0.179392
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576520 15.687906
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.785997203327554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.2238 % / 0.9908 %
||T1||/||T2|| : 9.0185
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 | | 0.683123 |
| 3 2 | 1 2 | 31 | | 0.683123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011920 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.006377 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005554 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.006377 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005554 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011920 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004588 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.006655 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007957 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012757 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007733 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007650 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017951 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005771 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004760 |
| 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005556 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.005360 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006340 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.009274 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007650 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017951 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004760 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.005360 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005771 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.006655 |
| 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005556 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006340 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007957 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.009274 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012757 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007733 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.007361 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008781 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.014828 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.007361 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006032 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005739 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008781 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.007766 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.014285 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.014828 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006648 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006032 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006509 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006509 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.010933 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004665 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.010747 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004421 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006383 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006490 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005703 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005640 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012842 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021911 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006305 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005567 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007139 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005632 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005884 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004665 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012909 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021268 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.009519 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010512 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006778 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011870 |
| 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | 0.004485 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.016676 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007883 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005452 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006873 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004834 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005509 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008592 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005278 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006103 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004665 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012909 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.021268 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.009519 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010512 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006778 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011870 |
| 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | -0.004485 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021911 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006305 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005567 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004834 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.010933 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.010747 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004421 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006383 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006490 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005703 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005640 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012842 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.016676 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005452 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006873 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007139 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005632 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005509 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008592 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005278 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006103 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007883 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004665 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.004408
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0861013339
Total MP2 energy: -460.3341278466
Total CC2 energy: -460.3352147499
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4112067 | 11.18950 | 90249.428 | 97.09 |
| ^1A1 | 2 | 0.6025522 | 16.39628 | 132244.924 | 97.63 |
| ^1A1 | 3 | 0.6118912 | 16.65041 | 134294.605 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2791739 | 7.59671 | 61271.599 | 99.47 |
| ^3A1 | 2 | 0.5523599 | 15.03048 | 121228.986 | 99.42 |
| ^3A1 | 3 | 0.5592153 | 15.21702 | 122733.575 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2372863 | 6.45689 | 52078.328 | 96.20 |
| ^1B1 | 2 | 0.4782096 | 13.01275 | 104954.884 | 96.12 |
| ^1B1 | 3 | 0.5528161 | 15.04289 | 121329.119 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2150541 | 5.85192 | 47198.924 | 99.02 |
| ^3B1 | 2 | 0.4586267 | 12.47987 | 100656.928 | 98.86 |
| ^3B1 | 3 | 0.5361524 | 14.58945 | 117671.841 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2372863 | 6.45689 | 52078.328 | 96.20 |
| ^1B2 | 2 | 0.4782096 | 13.01275 | 104954.884 | 96.12 |
| ^1B2 | 3 | 0.5528161 | 15.04289 | 121329.119 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2150541 | 5.85192 | 47198.924 | 99.02 |
| ^3B2 | 2 | 0.4586267 | 12.47987 | 100656.928 | 98.86 |
| ^3B2 | 3 | 0.5361524 | 14.58945 | 117671.841 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6025524 | 16.39628 | 132244.954 | 97.22 |
| ^1A2 | 2 | 0.6044094 | 16.44682 | 132652.533 | 97.34 |
| ^1A2 | 3 | 0.6486883 | 17.65171 | 142370.617 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5818332 | 15.83249 | 127697.617 | 99.26 |
| ^3A2 | 2 | 0.6063689 | 16.50014 | 133082.588 | 99.14 |
| ^3A2 | 3 | 0.6213436 | 16.90762 | 136369.152 | 99.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9240080972
2 ^1A1 -459.7326625349
3 ^1A1 -459.7233235022
1 ^3A1 -460.0560408018
2 ^3A1 -459.7828548423
3 ^3A1 -459.7759994303
1 ^1B1 -460.0979284272
2 ^1B1 -459.8570051057
3 ^1B1 -459.7823986011
1 ^3B1 -460.1201606246
2 ^3B1 -459.8765880352
3 ^3B1 -459.7990623857
1 ^1B2 -460.0979284272
2 ^1B2 -459.8570051057
3 ^1B2 -459.7823986011
1 ^3B2 -460.1201606246
2 ^3B2 -459.8765880352
3 ^3B2 -459.7990623857
1 ^1A2 -459.7326623994
2 ^1A2 -459.7308053341
3 ^1A2 -459.6865264841
1 ^3A2 -459.7533815910
2 ^3A2 -459.7288458592
3 ^3A2 -459.7138711717
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.3352147499
Total CCSD energy: -460.3532447404
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4087179 | 11.12178 | 89703.203 | 95.44 |
| ^1A1 | 2 | 0.5970150 | 16.24560 | 131029.639 | 96.33 |
| ^1A1 | 3 | 0.6065750 | 16.50575 | 133127.830 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2774734 | 7.55043 | 60898.367 | 99.26 |
| ^3A1 | 2 | 0.5497610 | 14.95976 | 120658.590 | 99.20 |
| ^3A1 | 3 | 0.5569993 | 15.15672 | 122247.207 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2315644 | 6.30119 | 50822.520 | 93.50 |
| ^1B1 | 2 | 0.4754074 | 12.93649 | 104339.855 | 94.71 |
| ^1B1 | 3 | 0.5485376 | 14.92647 | 120390.097 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2116385 | 5.75898 | 46449.270 | 98.51 |
| ^3B1 | 2 | 0.4566067 | 12.42490 | 100213.587 | 98.62 |
| ^3B1 | 3 | 0.5328950 | 14.50081 | 116956.939 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2315644 | 6.30119 | 50822.520 | 93.50 |
| ^1B2 | 2 | 0.4754074 | 12.93649 | 104339.855 | 94.71 |
| ^1B2 | 3 | 0.5485376 | 14.92647 | 120390.097 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2116385 | 5.75898 | 46449.270 | 98.51 |
| ^3B2 | 2 | 0.4566067 | 12.42490 | 100213.587 | 98.62 |
| ^3B2 | 3 | 0.5328950 | 14.50081 | 116956.939 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5970152 | 16.24561 | 131029.691 | 95.74 |
| ^1A2 | 2 | 0.5983684 | 16.28243 | 131326.673 | 95.92 |
| ^1A2 | 3 | 0.6411697 | 17.44711 | 140720.479 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5779212 | 15.72604 | 126839.039 | 98.99 |
| ^3A2 | 2 | 0.5997320 | 16.31954 | 131625.959 | 98.73 |
| ^3A2 | 3 | 0.6164217 | 16.77369 | 135288.920 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9445268688
2 ^1A1 -459.7562297724
3 ^1A1 -459.7466697100
1 ^3A1 -460.0757713625
2 ^3A1 -459.8034837482
3 ^3A1 -459.7962454777
1 ^1B1 -460.1216802979
2 ^1B1 -459.8778373785
3 ^1B1 -459.8047070908
1 ^3B1 -460.1416062899
2 ^3B1 -459.8966380387
3 ^3B1 -459.8203497101
1 ^1B2 -460.1216802979
2 ^1B2 -459.8778373785
3 ^1B2 -459.8047070908
1 ^3B2 -460.1416062899
2 ^3B2 -459.8966380387
3 ^3B2 -459.8203497101
1 ^1A2 -459.7562295344
2 ^1A2 -459.7548763868
3 ^1A2 -459.7120750569
1 ^3A2 -459.7753235516
2 ^3A2 -459.7535127386
3 ^3A2 -459.7368230571
Total SCF energy: -460.0861013339
Total RSTAR energy: -460.3532447404
Total CC3 energy: -460.3625171598
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4056576 | 11.03851 | 89031.561 | 94.61 |
| ^1A1 | 2 | 0.5947992 | 16.18531 | 130543.328 | 94.93 |
| ^1A1 | 3 | 0.6028749 | 16.40506 | 132315.745 | 89.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2779703 | 7.56396 | 61007.421 | 99.16 |
| ^3A1 | 2 | 0.5489085 | 14.93656 | 120471.493 | 99.04 |
| ^3A1 | 3 | 0.5558880 | 15.12648 | 122003.307 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2273455 | 6.18639 | 49896.570 | 92.03 |
| ^1B1 | 2 | 0.4726570 | 12.86165 | 103736.212 | 93.36 |
| ^1B1 | 3 | 0.5460032 | 14.85750 | 119833.845 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2089137 | 5.68483 | 45851.259 | 98.18 |
| ^3B1 | 2 | 0.4547243 | 12.37368 | 99800.439 | 98.21 |
| ^3B1 | 3 | 0.5304402 | 14.43401 | 116418.162 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2273455 | 6.18639 | 49896.570 | 92.03 |
| ^1B2 | 2 | 0.4726570 | 12.86165 | 103736.212 | 93.36 |
| ^1B2 | 3 | 0.5460032 | 14.85750 | 119833.845 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2089137 | 5.68483 | 45851.259 | 98.18 |
| ^3B2 | 2 | 0.4547243 | 12.37368 | 99800.439 | 98.21 |
| ^3B2 | 3 | 0.5304402 | 14.43401 | 116418.162 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5947979 | 16.18527 | 130543.039 | 93.82 |
| ^1A2 | 2 | 0.5965585 | 16.23318 | 130929.454 | 95.15 |
| ^1A2 | 3 | 0.6279039 | 17.08613 | 137808.972 | 15.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5765200 | 15.68791 | 126531.504 | 98.79 |
| ^3A2 | 2 | 0.5798350 | 15.77811 | 127259.062 | 19.55 |
| ^3A2 | 3 | 0.5992046 | 16.30519 | 131510.210 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9568595177
2 ^1A1 -459.7677179874
3 ^1A1 -459.7596422594
1 ^3A1 -460.0845468937
2 ^3A1 -459.8136086454
3 ^3A1 -459.8066291862
1 ^1B1 -460.1351716554
2 ^1B1 -459.8898601936
3 ^1B1 -459.8165139825
1 ^3B1 -460.1536034479
2 ^3B1 -459.9077928981
3 ^3B1 -459.8320769800
1 ^1B2 -460.1351716554
2 ^1B2 -459.8898601936
3 ^1B2 -459.8165139825
1 ^3B2 -460.1536034479
2 ^3B2 -459.9077928981
3 ^3B2 -459.8320769800
1 ^1A2 -459.7677193020
2 ^1A2 -459.7659586697
3 ^1A2 -459.7346132787
1 ^3A2 -459.7859972033
2 ^3A2 -459.7826822021
3 ^3A2 -459.7633125502
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5562.005 1411.265
Date and time (Linux) : Thu Jan 16 10:11:36 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 32 minutes 42 seconds
Total wall time used in DALTON: 23 minutes 31 seconds
Date and time (Linux) : Thu Jan 16 10:11:36 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink