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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 08:53:07 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.03641727 Isotope 1
1 : 0.00000000 0.00000000 -1.26358273 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.463590 0.000000 1.000000 0.000000
IC 0.463590 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1090141.24 MHz ( 36.363198 cm-1)
@ Nuclear repulsion energy : 13.076923076923 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.64448909 -1.63812776 -5.46420604
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
-0.243551 -0.222224 -0.029975 -0.008969
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 08:53:07 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 -458.959014384 2.63D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.998601
@ MULPOP H 0.42; Cl -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.300831316 5.82D-01 -3.42D-01 5 2 2 0
Virial theorem: -V/T = 1.990912
@ MULPOP H 0.09; Cl -0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.319315251 1.37D-01 -1.85D-02 5 2 2 0
Virial theorem: -V/T = 1.992916
@ MULPOP H 0.07; Cl -0.07;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.321121976 2.73D-02 -1.81D-03 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.08; Cl -0.08;
-----------------------------------------------------------------------------
@ 5 -459.321221033 4.20D-03 -9.91D-05 5 2 2 0
Virial theorem: -V/T = 1.992633
@ MULPOP H 0.08; Cl -0.08;
-----------------------------------------------------------------------------
@ 6 -459.321223872 8.85D-04 -2.84D-06 5 2 2 0
Virial theorem: -V/T = 1.992633
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 7 -459.321223996 1.59D-04 -1.24D-07 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 8 -459.321224000 3.03D-05 -3.53D-09 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 9 -459.321224000 2.71D-06 -7.32D-11 5 2 2 0
Virial theorem: -V/T = 1.992634
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 10 -459.321224000 3.42D-07 -4.55D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.321223999743 3.42D-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 -104.79932103 -10.58173603 -8.06500635 -1.30615664 -0.71354959
0.15113414 0.32266960 0.43673286 0.64646001 0.68854826
1.06611835 1.49932121 1.53608912 1.98338532 2.20982747
2.36528647 2.70002753 3.42876686 3.85800842 4.16255942
4.34662570 4.71752020 5.43691713 8.79837688 10.54632227
2 B1 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543
1.71799072 2.12023086 2.39454360 2.84192627 4.08881882
4.37780372 5.86737725
3 B2 -8.03211353 -0.49453918 0.42129812 0.59997841 1.24454543
1.71799072 2.12023086 2.39454360 2.84192627 4.08881882
4.37780372 5.86737725
4 A2 0.64646001 2.20982747 2.36528647 4.16255942
E(LUMO) : 0.15113414 au (symmetry 1)
- E(HOMO) : -0.49453918 au (symmetry 3)
------------------------------------------
gap : 0.64567332 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.321223999743
@ Nuclear repulsion: 13.076923076923
@ Electronic energy: -472.398147076666
@ Final gradient norm: 0.000000342077
Date and time (Linux) : Thu Jan 16 08:53:07 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 -0.0001 0.0332 0.0780 -1.1150 -0.8076 0.0027 -0.2696
2 H :s -0.0001 -0.0089 -0.0242 0.4914 0.2113 0.6834 -2.2796
3 H :s 0.0000 -0.0116 -0.0301 0.4309 0.3319 3.9103 -1.4031
4 H :pz -0.0000 0.0062 0.0132 -0.0614 -0.0417 -0.0424 -0.0326
5 H :pz -0.0001 0.0045 0.0085 -0.0068 -0.0066 0.3336 -0.1531
6 H :dxx -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492
7 H :dyy -0.0000 -0.0007 -0.0013 0.0083 0.0107 0.0258 0.0492
8 H :dzz -0.0000 0.0021 0.0040 -0.0140 -0.0088 0.0180 0.0479
9 Cl :s -1.0000 -0.0011 -0.0005 0.0006 -0.0000 0.0002 0.0213
10 Cl :s 0.0003 0.9935 -0.0182 0.0175 0.0035 -0.0359 0.1463
11 Cl :s 0.0012 -0.0060 0.0046 -0.8768 0.4065 -0.3738 0.4059
12 Cl :s 0.0001 -0.0020 -0.0179 0.0661 0.0643 0.4648 0.0716
13 Cl :s -0.0003 -0.0037 0.0032 0.1076 0.1454 -5.3765 2.5195
14 Cl :pz -0.0000 -0.0137 -1.0001 -0.0724 -0.0950 -0.0380 0.1078
15 Cl :pz -0.0004 0.0032 -0.0115 0.2349 0.6241 -0.0427 0.5914
16 Cl :pz 0.0001 0.0033 0.0152 -0.0024 0.0591 0.1156 -0.2640
17 Cl :pz 0.0001 -0.0004 0.0067 -0.0607 -0.0496 1.2677 -2.3884
18 Cl :dxx -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529
19 Cl :dyy -0.0002 -0.0005 -0.0021 0.0159 0.0245 0.0682 0.0529
20 Cl :dzz -0.0001 -0.0008 -0.0039 -0.0156 -0.0233 0.0669 -0.0598
21 Cl :dxx -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191
22 Cl :dyy -0.0001 0.0007 -0.0027 0.0108 0.0267 0.4328 0.0191
23 Cl :dzz -0.0000 0.0007 -0.0024 -0.0212 -0.0196 0.2848 0.0705
24 Cl :fxxz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588
25 Cl :fyyz 0.0000 0.0002 0.0017 -0.0001 0.0034 0.0383 -0.0588
26 Cl :fzzz 0.0000 -0.0001 0.0013 0.0072 0.0132 0.0424 -0.0658
Orbital 8 9 10 11 12 13 14
1 H :s 0.0000 0.0000 0.4533 -1.2726 2.2865 -1.8256 -1.8774
2 H :s 2.2885 -0.0000 2.0870 5.5453 -1.1561 4.2063 1.6497
3 H :s 2.5788 -0.0000 4.4952 0.7741 -2.9533 -0.5584 -2.1568
4 H :pz 0.0071 0.0000 -0.0952 -0.1622 -0.1192 0.1937 0.3057
5 H :pz 0.4305 -0.0000 0.9608 -1.4311 -0.9719 1.6789 -0.4809
6 H :dxx -0.0267 0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914
7 H :dyy -0.0267 -0.0091 0.0664 -0.0384 0.1859 -0.1838 -0.1914
8 H :dzz -0.0053 -0.0000 0.0069 -0.2849 0.1167 -0.0716 -0.0692
9 Cl :s -0.0106 0.0000 -0.0180 -0.0347 0.0984 -0.0240 0.0679
10 Cl :s -0.1708 0.0000 -0.1849 -0.2484 0.9597 0.0483 0.6101
11 Cl :s -0.1969 0.0000 -0.0758 -0.6137 2.8604 0.7996 1.8148
12 Cl :s 1.2802 -0.0000 1.5400 0.8042 -2.3254 -2.7518 -2.1038
13 Cl :s -9.1641 -0.0000 -12.0480 -3.0491 8.7426 6.4617 8.3760
14 Cl :pz 1.1200 -0.0000 -0.3293 1.0235 1.0962 -1.7893 3.2728
15 Cl :pz 4.2254 -0.0000 -1.5302 3.8184 3.8628 -5.5469 10.5007
16 Cl :pz -1.4358 0.0000 0.6042 -1.5776 -1.5964 3.1817 -4.9336
17 Cl :pz -0.8647 0.0000 3.2139 0.1605 -2.2830 2.1114 -5.5665
18 Cl :dxx 0.1837 -0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759
19 Cl :dyy 0.1837 0.0854 0.2421 0.0972 -0.5080 -0.3263 -0.0759
20 Cl :dzz 0.2775 -0.0000 0.1579 -0.0332 -0.1856 -0.5727 -0.6765
21 Cl :dxx 1.0028 -0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095
22 Cl :dyy 1.0028 0.4480 1.4067 0.4842 -1.7465 -1.8366 -1.7095
23 Cl :dzz 1.0352 0.0000 0.6379 -0.9343 -2.7240 -1.1714 -1.1168
24 Cl :fxxz -0.1208 0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913
25 Cl :fyyz -0.1208 -0.0121 0.1454 -0.1074 -0.0603 0.3350 -0.6913
26 Cl :fzzz -0.1261 0.0000 0.1704 0.0126 -0.1109 0.4001 -0.6406
Orbital 15
6 H :dxx -0.0549
7 H :dyy 0.0549
18 Cl :dxx -0.5979
19 Cl :dyy 0.5979
21 Cl :dxx 0.4442
22 Cl :dyy -0.4442
24 Cl :fxxz 0.0140
25 Cl :fyyz -0.0140
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759
2 H :px -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206
3 H :dxz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817
4 Cl :px -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250
5 Cl :px -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768
6 Cl :px 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825
7 Cl :px 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625
8 Cl :dxz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414
9 Cl :dxz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443
10 Cl :fxxx 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
11 Cl :fxyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
12 Cl :fxzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.3122 -0.4174 -0.6793 2.4982
2 H :px 0.0000 -2.9859 1.3455 0.7450 2.3050
3 H :dxz 0.0000 -0.4494 1.2724 0.3817 2.0130
4 Cl :px -0.0000 1.6147 0.9455 -3.0185 -0.7508
5 Cl :px -0.0000 5.3654 4.1451 -12.1798 -3.2789
6 Cl :px 0.0000 -1.8001 -1.8918 3.7273 -0.8522
7 Cl :px 0.0000 -1.6886 -1.8846 4.7944 0.9897
8 Cl :dxz -0.0000 -0.0411 0.3374 -0.1963 2.1140
9 Cl :dxz 0.0000 -1.8729 0.3760 0.2599 1.0882
10 Cl :fxxx -0.2041 -0.3249 -0.5054 0.9557 0.2073
11 Cl :fxyy 0.6124 -0.3249 -0.5054 0.9557 0.2073
12 Cl :fxzz -0.0000 0.8688 -0.2984 1.1495 -0.8333
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0012 -0.0216 0.0408 -0.0116 0.1238 -0.0402 0.0759
2 H :py -0.0008 -0.0356 0.2302 -0.4339 3.7292 0.3582 -0.3206
3 H :dyz -0.0009 -0.0075 0.0500 -0.0452 0.3185 -0.0745 -0.1817
4 Cl :py -1.0062 0.0177 1.1755 0.3581 -1.3496 -4.0305 0.5250
5 Cl :py -0.0231 -0.9309 4.6494 1.3408 -4.8328 -12.7948 1.6768
6 Cl :py 0.0091 -0.0150 -1.7004 -0.4414 1.3341 6.2129 -0.6825
7 Cl :py 0.0108 -0.0239 -3.2693 -0.5834 1.2523 5.5669 -0.6625
8 Cl :dyz 0.0008 0.0119 0.0083 0.1574 0.2733 -0.1496 -1.2414
9 Cl :dyz -0.0010 0.0056 0.0523 0.6232 2.1835 0.3190 0.7443
10 Cl :fxxy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
11 Cl :fyyy 0.0019 -0.0003 -0.1902 -0.0398 0.0732 0.7047 -0.1142
12 Cl :fyzz 0.0020 -0.0025 -0.2169 -0.0289 -0.1463 0.7870 0.0432
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.3122 -0.4174 -0.6793 2.4982
2 H :py 0.0000 -2.9859 1.3455 0.7450 2.3050
3 H :dyz 0.0000 -0.4494 1.2724 0.3817 2.0130
4 Cl :py -0.0000 1.6147 0.9455 -3.0185 -0.7508
5 Cl :py -0.0000 5.3654 4.1451 -12.1798 -3.2789
6 Cl :py 0.0000 -1.8001 -1.8918 3.7273 -0.8522
7 Cl :py 0.0000 -1.6886 -1.8846 4.7944 0.9897
8 Cl :dyz 0.0000 -0.0411 0.3374 -0.1963 2.1140
9 Cl :dyz 0.0000 -1.8729 0.3760 0.2599 1.0882
10 Cl :fxxy 0.6124 -0.3249 -0.5054 0.9557 0.2073
11 Cl :fyyy -0.2041 -0.3249 -0.5054 0.9557 0.2073
12 Cl :fyzz 0.0000 0.8688 -0.2984 1.1495 -0.8333
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0182 -0.1097 -0.0156 1.4932
2 Cl :dxy 0.1708 -1.1958 0.1232 -0.5123
3 Cl :dxy 0.8959 0.8884 -0.0672 -0.2420
4 Cl :fxyz -0.0242 0.0279 0.9861 0.9081
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 08:53:07 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -459.5699527442941417
Iter. 1: Coupled cluster CC2 energy : -459.5699414463794596
Iter. 2: Coupled cluster CC2 energy : -459.5707145199300498
Iter. 3: Coupled cluster CC2 energy : -459.5707368799859296
Iter. 4: Coupled cluster CC2 energy : -459.5707136180060388
Iter. 5: Coupled cluster CC2 energy : -459.5707155795667518
Iter. 6: Coupled cluster CC2 energy : -459.5707158016900848
Iter. 7: Coupled cluster CC2 energy : -459.5707157656959225
Iter. 8: Coupled cluster CC2 energy : -459.5707157598043295
CC2 energy converged to within 0.10D-07 is -459.570715759804
Final 2-norm of the CC vector function: 3.27283210D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3212239997
Total MP2 energy: -459.5699527443
Total CC2 energy: -459.5707157598
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5864054712 15.9569045798
2 0.6182293798 16.8228771834
3 0.6640124724 18.0686985054
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.984310288597158
@@ 1 2 -458.952486380014022
@@ 1 3 -458.906703287452956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0119 %
Double Excitation Contribution : 3.9881 %
||T1||/||T2|| : 4.9066
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 | | 0.968525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.065946 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.061359 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.050381 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.061359 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.050381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0114 %
Double Excitation Contribution : 1.9886 %
||T1||/||T2|| : 7.0204
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 | | 0.694947 |
| 3 3 | 1 2 | 136 | | -0.694947 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042093 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2432 %
Double Excitation Contribution : 2.7568 %
||T1||/||T2|| : 5.9392
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 | | 0.655409 |
| 2 2 | 1 2 | 116 | | 0.479345 |
| 3 3 | 1 2 | 136 | | 0.479345 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033207
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5608538647 15.2616099977
2 0.5813363038 15.8189655170
3 0.5985901109 16.2884654924
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.009861895114739
@@ 1 2 -458.989379456036147
@@ 1 3 -458.972125648889516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4069 %
Double Excitation Contribution (+/-): 0.1936 % / 0.3995 %
||T1||/||T2|| : 12.9466
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 | | 0.573828 |
| 2 2 | 1 2 | 116 | | 0.544839 |
| 3 3 | 1 2 | 136 | | 0.544839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.016769 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.016521 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.016521 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.019462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0531 %
Double Excitation Contribution (+/-): 0.2385 % / 0.7084 %
||T1||/||T2|| : 10.2280
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 | | 0.720801 |
| 1 1 | 2 5 | 86 | | 0.234382 |
| 2 2 | 1 2 | 116 | | -0.320853 |
| 2 2 | 2 2 | 117 | | 0.282358 |
| 3 3 | 1 2 | 136 | | -0.320853 |
| 3 3 | 2 2 | 137 | | 0.282358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.021461 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023580 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3844 %
Double Excitation Contribution (+/-): 0.1514 % / 0.4642 %
||T1||/||T2|| : 12.7057
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 | | 0.689189 |
| 3 3 | 1 2 | 136 | | -0.689189 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.030580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015692
*******************************************************************************
--------------------------
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 0.3947676193 10.7421733631
2 0.5043134087 13.7230659256
3 0.6115435426 16.6409462989
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.175948140478681
@@ 2 2 -459.066402351131103
@@ 2 3 -458.959172217201910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2902 %
Double Excitation Contribution : 2.7098 %
||T1||/||T2|| : 5.9920
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 | | 0.976298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.075998 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.057655 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.033018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution : 2.2411 %
||T1||/||T2|| : 6.6047
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 | | 0.932884 |
| 1 2 | 3 2 | 74 | | -0.235349 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.045235 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.045724 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.035549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3667 %
Double Excitation Contribution : 2.6333 %
||T1||/||T2|| : 6.0807
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 | | 0.269423 |
| 1 2 | 3 2 | 74 | | 0.929032 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.058659 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.038915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032455
*******************************************************************************
--------------------------
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 0.3837059948 10.4411712484
2 0.4618332728 12.5671226282
3 0.5925714853 16.1246903579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.187009764994968
@@ 2 2 -459.108882486965854
@@ 2 3 -458.978144274522379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.2222 % / 0.5869 %
||T1||/||T2|| : 11.0722
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 | | 0.975191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030374 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021932 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.1264 % / 0.4103 %
||T1||/||T2|| : 13.6130
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 | | 0.888120 |
| 1 2 | 3 2 | 74 | | -0.349134 |
| 1 2 | 5 2 | 76 | | 0.213670 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020118 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.015225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2575 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5534 %
||T1||/||T2|| : 11.5618
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 | | 0.395627 |
| 1 2 | 3 2 | 74 | | 0.889585 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.019530 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.019001 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017707 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017234
*******************************************************************************
--------------------------
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 0.3947676193 10.7421733631
2 0.5043134087 13.7230659256
3 0.6115435426 16.6409462989
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.175948140478681
@@ 3 2 -459.066402351131160
@@ 3 3 -458.959172217201910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2902 %
Double Excitation Contribution : 2.7098 %
||T1||/||T2|| : 5.9920
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 | | 0.976298 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.033018 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.057655 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.075998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution : 2.2411 %
||T1||/||T2|| : 6.6047
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 | | 0.932884 |
| 1 3 | 3 2 | 82 | | -0.235349 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.035549 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.045724 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.045235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3667 %
Double Excitation Contribution : 2.6333 %
||T1||/||T2|| : 6.0807
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 | | 0.269423 |
| 1 3 | 3 2 | 82 | | 0.929032 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.038915 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032455
*******************************************************************************
--------------------------
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 0.3837059948 10.4411712484
2 0.4618332728 12.5671226282
3 0.5925714853 16.1246903579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.187009764994968
@@ 3 2 -459.108882486965854
@@ 3 3 -458.978144274522379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.2222 % / 0.5869 %
||T1||/||T2|| : 11.0722
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 | | 0.975191 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028302 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030374 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.1264 % / 0.4103 %
||T1||/||T2|| : 13.6130
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 | | 0.888120 |
| 1 3 | 3 2 | 82 | | -0.349134 |
| 1 3 | 5 2 | 84 | | 0.213670 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.015225 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2575 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5534 %
||T1||/||T2|| : 11.5618
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 | | 0.395627 |
| 1 3 | 3 2 | 82 | | 0.889585 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017707 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017810 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.019001 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.019530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017234
*******************************************************************************
--------------------------
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 0.6182294325 16.8228786183
2 0.6208179203 16.8933149527
3 0.6825532898 18.5732198117
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.952486327279928
@@ 4 2 -458.949897839540654
@@ 4 3 -458.888162470034729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5907 %
Double Excitation Contribution : 2.4093 %
||T1||/||T2|| : 6.3644
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 | | 0.693446 |
| 3 2 | 1 2 | 31 | | 0.693463 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044691 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039313 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044690 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7201 %
Double Excitation Contribution : 2.2799 %
||T1||/||T2|| : 6.5468
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 | | -0.689894 |
| 3 2 | 1 2 | 31 | | 0.689900 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036496 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036496 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036496 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9492 %
Double Excitation Contribution : 2.0508 %
||T1||/||T2|| : 6.9110
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 | | 0.691433 |
| 3 2 | 2 2 | 32 | | -0.691430 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008896 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008896 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010120 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010119 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.009554 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.007507 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025510 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010625 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.006915 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025510 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006915 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010536 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.012524 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.021134 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.006051 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015309 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021134 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015309 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025509 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021135 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006915 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015309 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.009554 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010536 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.007507 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.012525 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025510 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.021134 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010625 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.006050 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.006915 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015309 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.006574 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.009843 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.009387 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.009508 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | -0.006038 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007400 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007401 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.006574 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.006573 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.009844 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.009845 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.006574 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.009844 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.009388 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.009508 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007401 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | -0.006038 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.009388 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.009388 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.009508 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.009508 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007401 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | -0.006037 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | 0.006037 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014047 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014046 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.009137 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012563 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012406 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008936 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006683 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010387 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.012928 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008800 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008528 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010935 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.007124 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012927 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.007084 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008801 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.018651 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006547 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009795 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007283 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012563 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007698 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | -0.005794 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014046 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.012926 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008801 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008529 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014003 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011535 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012563 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006780 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.007696 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009092 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.009707 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | -0.006271 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012563 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006743 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008530 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010935 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014046 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.009137 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008530 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.007124 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.012927 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.007084 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008801 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012563 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.007695 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009092 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.009707 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | 0.006271 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012563 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010387 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014003 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011535 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012563 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006780 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.018651 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009795 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007283 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006743 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012406 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006547 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008936 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006683 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012563 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007698 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | 0.005794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.005728
*******************************************************************************
--------------------------
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 0.5985907818 16.2884837473
2 0.6226387665 16.9428626986
3 0.6489462635 17.6587261068
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.972124978034344
@@ 4 2 -458.948076993328414
@@ 4 3 -458.921769496338470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3844 %
Double Excitation Contribution (+/-): 0.1514 % / 0.4642 %
||T1||/||T2|| : 12.7060
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 | | 0.689186 |
| 3 2 | 1 2 | 31 | | 0.689189 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016615 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2819 %
Double Excitation Contribution (+/-): 0.1562 % / 0.5619 %
||T1||/||T2|| : 11.7579
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 | | -0.696813 |
| 3 2 | 1 2 | 31 | | 0.696816 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021213 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5416 %
Double Excitation Contribution (+/-): 0.1028 % / 0.3556 %
||T1||/||T2|| : 14.7359
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 | | 0.687086 |
| 3 2 | 2 2 | 32 | | 0.687060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004499 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004498 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005042 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002750 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005043 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002750 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004944 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.003004 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006207 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.002768 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004233 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.011676 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003266 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.002952 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004607 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.002750 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.003104 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003545 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.002756 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003851 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.008705 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006773 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004233 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.011676 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003851 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.008705 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003266 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006772 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004945 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.003004 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.002952 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006207 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004607 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.002768 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.002750 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.003104 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003545 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.002756 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.002981 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004759 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003528 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004638 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003527 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003580 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.005193 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.002980 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004745 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003579 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.002752 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006360 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.005194 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004589 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.004533 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003648 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003033 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004639 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.003999 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004589 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004613 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.004533 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003765 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003621 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003649 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003570 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004759 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003033 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005381 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.006881 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004466 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005116 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006184 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002824 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005655 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003652 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004062 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004449 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003410 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003453 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005110 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003649 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.006306 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003546 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.002841 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003038 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004331 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007382 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.003077 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.002844 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004854 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003595 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003752 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002785 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | 0.002794 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003242 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004300 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004640 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004704 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003057 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.007994 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003900 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004168 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003256 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003644 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003405 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004283 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.002937 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.004633 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003048 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003042 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | 0.002793 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003240 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004448 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003411 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005381 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.006881 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004466 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004300 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004705 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003452 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005110 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003649 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006306 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003547 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.002841 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003038 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004331 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004640 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006184 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003256 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003644 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003405 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004283 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.002938 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.004634 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003049 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002824 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004062 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.007994 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003900 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004168 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005117 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007383 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003057 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004854 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003595 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003043 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005656 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.003077 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.002844 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003652 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003752 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.002708
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 : -459.5707157598043295
Iter. 1: Coupled cluster CCSD energy : -459.5842512599613769
Iter. 2: Coupled cluster CCSD energy : -459.5881689162943076
Iter. 3: Coupled cluster CCSD energy : -459.5880735676920494
Iter. 4: Coupled cluster CCSD energy : -459.5880675183666995
Iter. 5: Coupled cluster CCSD energy : -459.5880689031344559
Iter. 6: Coupled cluster CCSD energy : -459.5880688554029803
Iter. 7: Coupled cluster CCSD energy : -459.5880690898020475
Iter. 8: Coupled cluster CCSD energy : -459.5880690699944466
Iter. 9: Coupled cluster CCSD energy : -459.5880690692968074
CCSD energy converged to within 0.10D-07 is -459.588069069297
Final 2-norm of the CC vector function: 2.29091736D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5707157598
Total CCSD energy: -459.5880690693
+--------------------------------------------+
! 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 0.5790073248 15.7555907749
2 0.6134040272 16.6915726605
3 0.6565706484 17.8661961759
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.009061744519670
@@ 1 2 -458.974665042082279
@@ 1 3 -458.931498420849266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1286 %
Double Excitation Contribution : 5.8714 %
||T1||/||T2|| : 4.0039
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 | | 0.958225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.076140 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.062017 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063512 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.062017 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9594 %
Double Excitation Contribution : 3.0406 %
||T1||/||T2|| : 5.6470
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 | | 0.691323 |
| 3 3 | 1 2 | 136 | | -0.691323 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052385 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4255 %
Double Excitation Contribution : 4.5745 %
||T1||/||T2|| : 4.5673
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 | | 0.673588 |
| 2 2 | 1 2 | 116 | | 0.452931 |
| 3 3 | 1 2 | 136 | | 0.452931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.045565 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.047233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042776
--------------------------
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 0.5579777345 15.1833465147
2 0.5758248270 15.6689906039
3 0.5955441734 16.2055813176
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.030091334772692
@@ 1 2 -459.012244242342604
@@ 1 3 -458.992524895851943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0905 %
Double Excitation Contribution (+/-): 0.2303 % / 0.6792 %
||T1||/||T2|| : 10.4380
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 | | 0.655590 |
| 2 2 | 1 2 | 116 | | 0.498943 |
| 3 3 | 1 2 | 136 | | 0.498943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.022297 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019941 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.022136 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019941 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.022136 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.021677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.2331 % / 0.9986 %
||T1||/||T2|| : 8.9547
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 | | 0.648490 |
| 1 1 | 2 5 | 86 | | 0.255748 |
| 2 2 | 1 2 | 116 | | -0.388734 |
| 2 2 | 2 2 | 117 | | 0.277648 |
| 3 3 | 1 2 | 136 | | -0.388734 |
| 3 3 | 2 2 | 137 | | 0.277648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.022677 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023418 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.1447 % / 0.6998 %
||T1||/||T2|| : 10.8355
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 | | 0.687698 |
| 3 3 | 1 2 | 136 | | -0.687698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018380
*******************************************************************************
--------------------------
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 0.3930127935 10.6944221244
2 0.5000630409 13.6074075339
3 0.6062053673 16.4956871600
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.195056275756940
@@ 2 2 -459.088006028443090
@@ 2 3 -458.981863701985787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4927 %
Double Excitation Contribution : 3.5073 %
||T1||/||T2|| : 5.2452
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 | | 0.971455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085323 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6449 %
Double Excitation Contribution : 3.3551 %
||T1||/||T2|| : 5.3671
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 | | 0.925797 |
| 1 2 | 3 2 | 74 | | -0.235440 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.055070 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.056315 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.038208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0437 %
Double Excitation Contribution : 3.9563 %
||T1||/||T2|| : 4.9271
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 | | 0.269532 |
| 1 2 | 3 2 | 74 | | 0.920693 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.072731 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.043272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039781
*******************************************************************************
--------------------------
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 0.3820973006 10.3973964534
2 0.4589529358 12.4887446712
3 0.5884739712 16.0131913285
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.205971768652716
@@ 2 2 -459.129116133463583
@@ 2 3 -458.999595098075645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0161 %
Double Excitation Contribution (+/-): 0.2112 % / 0.7727 %
||T1||/||T2|| : 10.0317
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 | | 0.973319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034185 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021501 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.030529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.1267 % / 0.6180 %
||T1||/||T2|| : 11.5454
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 | | 0.886330 |
| 1 2 | 3 2 | 74 | | -0.348943 |
| 1 2 | 5 2 | 76 | | 0.216093 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8314 %
||T1||/||T2|| : 9.8535
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 | | 0.395012 |
| 1 2 | 3 2 | 74 | | 0.887906 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.023763 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022018 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020478 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.023021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
*******************************************************************************
--------------------------
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 0.3930127935 10.6944221244
2 0.5000630409 13.6074075339
3 0.6062053673 16.4956871600
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.195056275756997
@@ 3 2 -459.088006028443090
@@ 3 3 -458.981863701985844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4927 %
Double Excitation Contribution : 3.5073 %
||T1||/||T2|| : 5.2452
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 | | 0.971455 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059972 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6449 %
Double Excitation Contribution : 3.3551 %
||T1||/||T2|| : 5.3671
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 | | 0.925797 |
| 1 3 | 3 2 | 82 | | -0.235440 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.038208 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.056315 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.055070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0437 %
Double Excitation Contribution : 3.9563 %
||T1||/||T2|| : 4.9271
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 | | 0.269532 |
| 1 3 | 3 2 | 82 | | 0.920693 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.043272 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.072731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039781
*******************************************************************************
--------------------------
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 0.3820973006 10.3973964534
2 0.4589529358 12.4887446712
3 0.5884739712 16.0131913285
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.205971768652773
@@ 3 2 -459.129116133463640
@@ 3 3 -458.999595098075702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0161 %
Double Excitation Contribution (+/-): 0.2112 % / 0.7727 %
||T1||/||T2|| : 10.0317
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 | | 0.973319 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.030529 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034185 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.1267 % / 0.6180 %
||T1||/||T2|| : 11.5454
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 | | 0.886330 |
| 1 3 | 3 2 | 82 | | -0.348943 |
| 1 3 | 5 2 | 84 | | 0.216093 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8314 %
||T1||/||T2|| : 9.8535
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 | | 0.395012 |
| 1 3 | 3 2 | 82 | | 0.887906 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020478 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.023021 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022018 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.023763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
*******************************************************************************
--------------------------
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 0.6134041761 16.6915767117
2 0.6157680680 16.7559014833
3 0.6750285039 18.3684599713
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.974664893203453
@@ 4 2 -458.972301001270012
@@ 4 3 -458.913040565431857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3073 %
Double Excitation Contribution : 3.6927 %
||T1||/||T2|| : 5.1069
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 | | 0.688994 |
| 3 2 | 1 2 | 31 | | 0.688994 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057132 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047285 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057132 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5025 %
Double Excitation Contribution : 3.4975 %
||T1||/||T2|| : 5.2528
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 | | -0.684957 |
| 3 2 | 1 2 | 31 | | 0.684957 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044195 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044195 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044195 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5377 %
Double Excitation Contribution : 3.4623 %
||T1||/||T2|| : 5.2804
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 | | 0.685994 |
| 3 2 | 2 2 | 32 | | -0.685994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009586 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009586 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009264 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009264 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011886 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009672 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.031807 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014170 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009404 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031807 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009404 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015246 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.016362 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029187 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009589 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018780 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029187 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018780 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031807 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029187 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009404 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018780 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011886 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015246 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009672 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.016362 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.031807 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029187 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014170 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009589 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009404 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018780 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.009805 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.014895 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.012085 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011206 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.009805 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.009805 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.014895 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.014895 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.009805 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.014895 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.012085 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011206 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.012085 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.012085 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011206 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011206 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.021242 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.021242 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012803 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007462 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007677 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018101 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012232 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008661 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011624 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007462 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022413 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011705 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009766 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017221 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.012348 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007471 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022413 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010286 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011705 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021653 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010603 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007735 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018101 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008330 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.021242 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007462 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022413 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011705 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009766 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.009025 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.021833 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017098 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018101 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010044 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.008731 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009579 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.010990 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018101 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009766 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017221 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.009025 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.021242 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012803 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007462 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009766 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.012348 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007471 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022413 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010286 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011705 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007677 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018101 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.008731 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009579 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.010990 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018101 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011624 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.021833 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017098 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018101 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010044 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021653 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010603 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007735 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012232 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008661 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018101 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.007443
*******************************************************************************
--------------------------
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 0.5955443039 16.2055848686
2 0.6170289176 16.7902109460
3 0.6447625627 17.5448818180
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.992524765355370
@@ 4 2 -458.971040151677528
@@ 4 3 -458.943306506589636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.1448 % / 0.6998 %
||T1||/||T2|| : 10.8357
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 | | 0.687696 |
| 3 2 | 1 2 | 31 | | 0.687696 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020328 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.1573 % / 0.9050 %
||T1||/||T2|| : 9.6504
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 | | -0.696057 |
| 3 2 | 1 2 | 31 | | 0.696057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026943 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2966 %
Double Excitation Contribution (+/-): 0.1067 % / 0.5967 %
||T1||/||T2|| : 11.8810
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 | | 0.686154 |
| 3 2 | 2 2 | 32 | | 0.686154 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004914 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004914 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005316 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.003411 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005316 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.003411 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006429 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006706 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003455 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004054 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.015778 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004629 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003700 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.004534 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004765 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003549 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003416 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004372 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013395 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008703 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004054 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.015778 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004372 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013395 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004629 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008703 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006429 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003700 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.004534 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006706 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004765 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003455 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003549 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003416 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005158 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003476 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004674 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003476 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.005569 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.007875 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004919 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.005569 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004323 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006651 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.007875 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003366 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.006131 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005512 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003960 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003756 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004674 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003366 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.003754 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.006131 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004332 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005512 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003959 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003754 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003960 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003665 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005158 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003756 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005729 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.010980 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006450 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003765 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005474 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003783 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009121 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005928 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004256 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005252 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004611 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005845 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005208 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.004071 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004438 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011545 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003679 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005215 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006021 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008286 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003535 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005425 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003956 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003490 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004410 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003624 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005076 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.003559 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007091 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004313 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.012109 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005387 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005721 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004325 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003361 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004874 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005521 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003445 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003624 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005252 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004611 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004313 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005729 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.010980 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006450 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003765 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005076 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007091 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005845 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005208 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.004071 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004438 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011545 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.003679 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005215 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006021 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.003559 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003783 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009121 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004325 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003361 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004874 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005521 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003445 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003490 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004256 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.012109 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005387 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005721 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005474 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008286 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005425 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003956 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005928 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003535 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003355
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 : -459.5880690692968074
Iter. 1: Coupled cluster CC3 energy : -459.5956028120008909
Iter. 2: Coupled cluster CC3 energy : -459.5959659574032230
Iter. 3: Coupled cluster CC3 energy : -459.5960576147468259
Iter. 4: Coupled cluster CC3 energy : -459.5960594891068922
Iter. 5: Coupled cluster CC3 energy : -459.5960581607425297
Iter. 6: Coupled cluster CC3 energy : -459.5960583978152840
Iter. 7: Coupled cluster CC3 energy : -459.5960584257927621
Iter. 8: Coupled cluster CC3 energy : -459.5960584205785722
CC3 energy converged to within 0.10D-07 is -459.596058420579
Final 2-norm of the CC vector function: 3.13422657D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5880690693
Total CC3 energy: -459.5960584206
+--------------------------------------------+
! 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= 0.656571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5761373244 15.6774940930
2 0.6115199146 16.6403033490
3 0.6543923981 17.8069229700
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.019921096141104
@@ 1 2 -458.984538505950582
@@ 1 3 -458.941666022433765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6547 %
Double Excitation Contribution : 7.3453 %
||T1||/||T2|| : 3.5516
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 | | 0.950700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085715 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072908 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072121 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072908 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192515
Printed all double excitations greater than 0.054204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4750 %
Double Excitation Contribution : 3.5250 %
||T1||/||T2|| : 5.2315
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 | | 0.689922 |
| 3 3 | 1 2 | 136 | | -0.689922 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056843 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5840 %
Double Excitation Contribution : 5.4160 %
||T1||/||T2|| : 4.1790
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 | | 0.659506 |
| 2 2 | 1 2 | 116 | | 0.462552 |
| 3 3 | 1 2 | 136 | | 0.462552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.049529 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.055378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046545
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= 0.654392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576138 15.677514
2 0.611521 16.640343
3 0.654394 17.806958
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.941664743862987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6547 %
Double Excitation Contribution : 7.3453 %
||T1||/||T2|| : 3.5516
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 | | 0.950700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085715 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072908 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072121 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072908 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192515
Printed all double excitations greater than 0.054204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4750 %
Double Excitation Contribution : 3.5250 %
||T1||/||T2|| : 5.2315
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 | | 0.689922 |
| 3 3 | 1 2 | 136 | | -0.689922 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056843 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5840 %
Double Excitation Contribution : 5.4160 %
||T1||/||T2|| : 4.1790
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 | | 0.659506 |
| 2 2 | 1 2 | 116 | | 0.462552 |
| 3 3 | 1 2 | 136 | | 0.462552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.049529 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.055378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046545
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= 0.611521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576188 15.678871
2 0.611572 16.641719
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.984486496599743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6812 %
Double Excitation Contribution : 7.3188 %
||T1||/||T2|| : 3.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.950838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085554 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072685 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.071978 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072685 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.071978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4829 %
Double Excitation Contribution : 3.5171 %
||T1||/||T2|| : 5.2376
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 | | 0.689951 |
| 3 3 | 1 2 | 136 | | -0.689951 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056760 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037508
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576228 15.679949
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.019830866098857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7008 %
Double Excitation Contribution : 7.2992 %
||T1||/||T2|| : 3.5637
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 | | 0.950941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.085429 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072516 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.071871 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072516 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.071871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192563
Printed all double excitations greater than 0.054034
--------------------------
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= 0.595544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5569109009 15.1543164946
2 0.5744132050 15.6305784168
3 0.5942711932 16.1709417624
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.039147519695916
@@ 1 2 -459.021645215569606
@@ 1 3 -459.001787227403270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8432 %
Double Excitation Contribution (+/-): 0.2870 % / 0.8697 %
||T1||/||T2|| : 9.2438
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 | | 0.683942 |
| 2 2 | 1 2 | 116 | | 0.480169 |
| 3 3 | 1 2 | 136 | | 0.480169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026280 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024675 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026119 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024675 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026119 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5263 %
Double Excitation Contribution (+/-): 0.2842 % / 1.1895 %
||T1||/||T2|| : 8.1765
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 | | 0.623752 |
| 1 1 | 2 5 | 86 | | 0.249980 |
| 2 2 | 1 2 | 116 | | -0.418583 |
| 2 2 | 2 2 | 117 | | 0.266925 |
| 3 3 | 1 2 | 136 | | -0.418583 |
| 3 3 | 2 2 | 137 | | 0.266925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024903 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026584 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0202 %
Double Excitation Contribution (+/-): 0.1670 % / 0.8128 %
||T1||/||T2|| : 10.0528
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 | | 0.688297 |
| 3 3 | 1 2 | 136 | | -0.688297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019797
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= 0.594271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556910 15.154298
2 0.574412 15.630556
3 0.594271 16.170945
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 -459.001787094366250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8432 %
Double Excitation Contribution (+/-): 0.2870 % / 0.8698 %
||T1||/||T2|| : 9.2435
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 | | 0.683977 |
| 2 2 | 1 2 | 116 | | 0.480146 |
| 3 3 | 1 2 | 136 | | 0.480146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026281 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024676 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026121 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024676 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026121 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5263 %
Double Excitation Contribution (+/-): 0.2842 % / 1.1894 %
||T1||/||T2|| : 8.1766
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 | | 0.623714 |
| 1 1 | 2 5 | 86 | | 0.249985 |
| 2 2 | 1 2 | 116 | | -0.418609 |
| 2 2 | 2 2 | 117 | | 0.266929 |
| 3 3 | 1 2 | 136 | | -0.418609 |
| 3 3 | 2 2 | 137 | | 0.266929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024902 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026582 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0202 %
Double Excitation Contribution (+/-): 0.1670 % / 0.8128 %
||T1||/||T2|| : 10.0528
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 | | 0.688297 |
| 3 3 | 1 2 | 136 | | -0.688297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019797
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= 0.574412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556924 15.154670
2 0.574430 15.631037
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.021628351140009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8448 %
Double Excitation Contribution (+/-): 0.2866 % / 0.8686 %
||T1||/||T2|| : 9.2501
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 | | 0.683902 |
| 2 2 | 1 2 | 116 | | 0.480201 |
| 3 3 | 1 2 | 136 | | 0.480201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026257 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024641 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026099 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024641 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026099 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5280 %
Double Excitation Contribution (+/-): 0.2839 % / 1.1882 %
||T1||/||T2|| : 8.1813
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 | | 0.623823 |
| 1 1 | 2 5 | 86 | | 0.249975 |
| 2 2 | 1 2 | 116 | | -0.418554 |
| 2 2 | 2 2 | 117 | | 0.266909 |
| 3 3 | 1 2 | 136 | | -0.418554 |
| 3 3 | 2 2 | 137 | | 0.266909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024883 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026553 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024265
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556915 15.154432
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.039143263819597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8448 %
Double Excitation Contribution (+/-): 0.2866 % / 0.8686 %
||T1||/||T2|| : 9.2501
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 | | 0.683902 |
| 2 2 | 1 2 | 116 | | 0.480201 |
| 3 3 | 1 2 | 136 | | 0.480201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026257 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024641 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.026099 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024641 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.026099 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021496
*******************************************************************************
--------------------------
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= 0.606205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910107704 10.6399443024
2 0.4985894607 13.5673093785
3 0.6042808672 16.4433188476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.205047650222582
@@ 2 2 -459.097468959864329
@@ 2 3 -458.991777553396958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution : 4.1686 %
||T1||/||T2|| : 4.7947
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 | | 0.968186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.095461 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2191 %
Double Excitation Contribution : 3.7809 %
||T1||/||T2|| : 5.0447
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 | | 0.925103 |
| 1 2 | 3 2 | 74 | | -0.231933 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061253 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061745 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.043913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
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 | | 0.264697 |
| 1 2 | 3 2 | 74 | | 0.918578 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079637 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048951 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
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= 0.604281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639966
2 0.498591 13.567353
3 0.604282 16.443351
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.991776355162187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution : 4.1686 %
||T1||/||T2|| : 4.7947
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 | | 0.968186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.095461 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2191 %
Double Excitation Contribution : 3.7809 %
||T1||/||T2|| : 5.0447
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 | | 0.925104 |
| 1 2 | 3 2 | 74 | | -0.231932 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061253 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061745 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.043913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
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 | | 0.264694 |
| 1 2 | 3 2 | 74 | | 0.918579 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079637 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048951 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
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= 0.498591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391109 10.642625
2 0.498701 13.570356
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= 0.498701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391109 10.642624
2 0.498701 13.570353
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.097357095276607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8591 %
Double Excitation Contribution : 4.1409 %
||T1||/||T2|| : 4.8113
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 | | 0.968330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094999 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2336 %
Double Excitation Contribution : 3.7664 %
||T1||/||T2|| : 5.0547
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 | | 0.925198 |
| 1 2 | 3 2 | 74 | | -0.231912 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061024 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061544 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.043689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391205 10.645237
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.204853154121622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8843 %
Double Excitation Contribution : 4.1157 %
||T1||/||T2|| : 4.8267
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 | | 0.968459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094578 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040574
*******************************************************************************
--------------------------
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= 0.588474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3805468803 10.3552073687
2 0.4583403208 12.4720745682
3 0.5870765437 15.9751653902
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.215511540316072
@@ 2 2 -459.137718099777999
@@ 2 3 -459.008981876917517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8204 %
Double Excitation Contribution (+/-): 0.2614 % / 0.9182 %
||T1||/||T2|| : 9.1528
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 | | 0.972716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038379 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025571 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6949 %
||T1||/||T2|| : 10.8684
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 | | 0.887995 |
| 1 2 | 3 2 | 74 | | -0.345894 |
| 1 2 | 5 2 | 76 | | 0.214541 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027055 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2285 % / 0.9749 %
||T1||/||T2|| : 9.0606
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 | | 0.391905 |
| 1 2 | 3 2 | 74 | | 0.888398 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026034 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.024876 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022917 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
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= 0.587077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380546 10.355188
2 0.458341 12.472084
3 0.587076 15.975155
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.008982266218482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8204 %
Double Excitation Contribution (+/-): 0.2614 % / 0.9182 %
||T1||/||T2|| : 9.1528
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 | | 0.972716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038379 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025571 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6949 %
||T1||/||T2|| : 10.8684
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 | | 0.887996 |
| 1 2 | 3 2 | 74 | | -0.345894 |
| 1 2 | 5 2 | 76 | | 0.214541 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027055 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2285 % / 0.9749 %
||T1||/||T2|| : 9.0606
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 | | 0.391902 |
| 1 2 | 3 2 | 74 | | 0.888399 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026034 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.024876 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022917 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
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= 0.458341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380648 10.357958
2 0.458445 12.474924
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= 0.458445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380648 10.357959
2 0.458445 12.474924
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.137613393591664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8301 %
Double Excitation Contribution (+/-): 0.2588 % / 0.9111 %
||T1||/||T2|| : 9.1912
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 | | 0.972770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038149 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025336 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1438 % / 0.6922 %
||T1||/||T2|| : 10.8914
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 | | 0.888043 |
| 1 2 | 3 2 | 74 | | -0.345878 |
| 1 2 | 5 2 | 76 | | 0.214498 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026955 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380709 10.359615
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.215349579405654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8352 %
Double Excitation Contribution (+/-): 0.2575 % / 0.9073 %
||T1||/||T2|| : 9.2115
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 | | 0.972801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038035 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025224 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021585
*******************************************************************************
--------------------------
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= 0.606205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910107704 10.6399443024
2 0.4985894607 13.5673093785
3 0.6042808672 16.4433188476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.205047650222582
@@ 3 2 -459.097468959864329
@@ 3 3 -458.991777553396958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution : 4.1686 %
||T1||/||T2|| : 4.7947
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 | | 0.968186 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069998 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.095461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2191 %
Double Excitation Contribution : 3.7809 %
||T1||/||T2|| : 5.0447
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 | | 0.925103 |
| 1 3 | 3 2 | 82 | | -0.231933 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.043913 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061745 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
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 | | 0.264697 |
| 1 3 | 3 2 | 82 | | 0.918578 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044188 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048951 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
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= 0.604281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639966
2 0.498591 13.567353
3 0.604282 16.443351
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.991776355162187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8314 %
Double Excitation Contribution : 4.1686 %
||T1||/||T2|| : 4.7947
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 | | 0.968186 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069998 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.095461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2191 %
Double Excitation Contribution : 3.7809 %
||T1||/||T2|| : 5.0447
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 | | 0.925104 |
| 1 3 | 3 2 | 82 | | -0.231932 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.043913 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061745 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
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 | | 0.264694 |
| 1 3 | 3 2 | 82 | | 0.918579 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044188 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048951 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
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= 0.498591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391109 10.642625
2 0.498701 13.570356
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= 0.498701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391109 10.642624
2 0.498701 13.570353
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.097357095276607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8591 %
Double Excitation Contribution : 4.1409 %
||T1||/||T2|| : 4.8113
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 | | 0.968330 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069533 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2336 %
Double Excitation Contribution : 3.7664 %
||T1||/||T2|| : 5.0547
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 | | 0.925198 |
| 1 3 | 3 2 | 82 | | -0.231912 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.043689 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061544 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038815
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391205 10.645237
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.204853154121622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8843 %
Double Excitation Contribution : 4.1157 %
||T1||/||T2|| : 4.8267
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 | | 0.968459 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069106 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040574
*******************************************************************************
--------------------------
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= 0.588474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3805468803 10.3552073687
2 0.4583403208 12.4720745682
3 0.5870765437 15.9751653902
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.215511540316072
@@ 3 2 -459.137718099777999
@@ 3 3 -459.008981876917517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8204 %
Double Excitation Contribution (+/-): 0.2614 % / 0.9182 %
||T1||/||T2|| : 9.1528
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 | | 0.972716 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035539 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038379 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6949 %
||T1||/||T2|| : 10.8684
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 | | 0.887995 |
| 1 3 | 3 2 | 82 | | -0.345894 |
| 1 3 | 5 2 | 84 | | 0.214541 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019486 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2285 % / 0.9749 %
||T1||/||T2|| : 9.0606
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 | | 0.391905 |
| 1 3 | 3 2 | 82 | | 0.888398 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022917 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025697 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.024876 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
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= 0.587077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380546 10.355188
2 0.458341 12.472084
3 0.587076 15.975155
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.008982266218482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8204 %
Double Excitation Contribution (+/-): 0.2614 % / 0.9182 %
||T1||/||T2|| : 9.1528
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 | | 0.972716 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035539 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038379 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6949 %
||T1||/||T2|| : 10.8684
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 | | 0.887996 |
| 1 3 | 3 2 | 82 | | -0.345894 |
| 1 3 | 5 2 | 84 | | 0.214541 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019486 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2285 % / 0.9749 %
||T1||/||T2|| : 9.0606
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 | | 0.391902 |
| 1 3 | 3 2 | 82 | | 0.888399 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022917 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025697 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.024876 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
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= 0.458341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380648 10.357958
2 0.458445 12.474924
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= 0.458445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380648 10.357959
2 0.458445 12.474924
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.137613393591664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8301 %
Double Excitation Contribution (+/-): 0.2588 % / 0.9111 %
||T1||/||T2|| : 9.1912
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 | | 0.972770 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035265 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038149 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1438 % / 0.6922 %
||T1||/||T2|| : 10.8914
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 | | 0.888043 |
| 1 3 | 3 2 | 82 | | -0.345878 |
| 1 3 | 5 2 | 84 | | 0.214498 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019395 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380709 10.359615
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.215349579405654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8352 %
Double Excitation Contribution (+/-): 0.2575 % / 0.9073 %
||T1||/||T2|| : 9.2115
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 | | 0.972801 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035133 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038035 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021585
*******************************************************************************
--------------------------
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= 0.675029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6114991701 16.6397388626
2 0.6140524792 16.7092179364
3 0.6744398610 18.3524421849
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.984559250443056
@@ 4 2 -458.982005941385353
@@ 4 3 -458.921618559550950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6986 %
Double Excitation Contribution : 4.3014 %
||T1||/||T2|| : 4.7168
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 | | 0.687140 |
| 3 2 | 1 2 | 31 | | 0.687140 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060831 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052458 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060831 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.041480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9407 %
Double Excitation Contribution : 4.0593 %
||T1||/||T2|| : 4.8616
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 | | -0.683535 |
| 3 2 | 1 2 | 31 | | 0.683535 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049480 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049480 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049480 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2057 %
Double Excitation Contribution : 3.7943 %
||T1||/||T2|| : 5.0354
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 | | 0.685362 |
| 3 2 | 2 2 | 32 | | -0.685362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009691 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009691 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009508 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009508 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012687 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010237 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033354 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014803 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009593 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033354 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009593 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016746 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.017804 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031109 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010136 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019087 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031109 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019087 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033354 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031109 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009593 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019087 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012687 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016746 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010237 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.017804 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033354 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031109 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014803 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010136 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009593 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019087 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.010924 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016058 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.012561 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011644 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.010924 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.010924 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016058 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016058 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.010924 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016058 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.012561 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011644 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.012561 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.012561 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011644 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011644 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022352 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022352 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013507 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007928 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018231 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012893 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008784 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011927 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024031 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011871 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010716 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018023 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013517 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007848 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024031 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010807 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011871 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022885 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010894 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007907 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018231 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008468 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022352 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024031 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011871 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010716 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.009738 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023382 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017920 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018231 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010193 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.009346 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010158 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011610 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018231 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010716 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018023 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.009738 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022352 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013507 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010716 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013517 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007848 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024031 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010807 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011871 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007928 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018231 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.009346 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010158 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011610 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018231 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011927 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023382 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017920 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018231 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010193 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022885 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010894 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007907 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012893 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008784 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018231 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.007792
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= 0.674440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611500 16.639753
2 0.614053 16.709229
3 0.674440 18.352455
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.921618090953189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6986 %
Double Excitation Contribution : 4.3014 %
||T1||/||T2|| : 4.7168
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 | | 0.687140 |
| 3 2 | 1 2 | 31 | | 0.687140 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060831 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052458 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060831 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.041480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9407 %
Double Excitation Contribution : 4.0593 %
||T1||/||T2|| : 4.8616
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 | | -0.683535 |
| 3 2 | 1 2 | 31 | | 0.683535 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049480 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049480 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049480 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2057 %
Double Excitation Contribution : 3.7943 %
||T1||/||T2|| : 5.0354
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 | | 0.685362 |
| 3 2 | 2 2 | 32 | | -0.685362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009691 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009691 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009508 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009508 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012687 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010237 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033354 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014803 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009593 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033354 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009593 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016746 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.017804 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031109 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010136 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019087 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031109 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019087 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033354 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031109 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009593 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019087 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012687 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016746 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010237 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.017804 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033354 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031109 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014803 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010136 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009593 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019087 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.010924 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016058 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.012561 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011644 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.010924 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.010924 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016058 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016058 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.010924 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016058 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.012561 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011644 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.012561 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.012561 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011644 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011644 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022352 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022352 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013507 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007928 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018231 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012893 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008784 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011927 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024031 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011871 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010716 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018023 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013517 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007848 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024031 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010807 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011871 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022885 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010894 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007907 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018231 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008468 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022352 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024031 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011871 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010716 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.009738 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023382 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017920 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018231 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010193 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.009346 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010158 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011610 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018231 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010716 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018023 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.009738 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022352 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013507 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010716 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013517 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007848 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024031 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010807 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011871 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007928 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018231 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.009346 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010158 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011610 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018231 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011927 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023382 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017920 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018231 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010193 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022885 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010894 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007907 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012893 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008784 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018231 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.007792
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= 0.614053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611568 16.641613
2 0.614109 16.710758
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.981949329513270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7126 %
Double Excitation Contribution : 4.2874 %
||T1||/||T2|| : 4.7248
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 | | 0.687191 |
| 3 2 | 1 2 | 31 | | 0.687191 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060738 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052340 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060738 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9519 %
Double Excitation Contribution : 4.0481 %
||T1||/||T2|| : 4.8685
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 | | -0.683577 |
| 3 2 | 1 2 | 31 | | 0.683577 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049371 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049371 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049371 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040240
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611570 16.641672
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 -458.984488224900701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7126 %
Double Excitation Contribution : 4.2874 %
||T1||/||T2|| : 4.7248
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 | | 0.687191 |
| 3 2 | 1 2 | 31 | | 0.687191 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060738 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052340 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060738 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041412
*******************************************************************************
--------------------------
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= 0.644763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5942287492 16.1697868023
2 0.6155444401 16.7498162576
3 0.6447109155 17.5434764255
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.001829671406369
@@ 4 2 -458.980513980488354
@@ 4 3 -458.951347505098397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.1674 % / 0.8147 %
||T1||/||T2|| : 10.0412
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 | | 0.688289 |
| 3 2 | 1 2 | 31 | | 0.688289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022942 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7433 %
Double Excitation Contribution (+/-): 0.1884 % / 1.0683 %
||T1||/||T2|| : 8.8641
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 | | -0.695804 |
| 3 2 | 1 2 | 31 | | 0.695804 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028960 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2240 %
Double Excitation Contribution (+/-): 0.1190 % / 0.6571 %
||T1||/||T2|| : 11.3076
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 | | 0.687219 |
| 3 2 | 2 2 | 32 | | 0.687219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.005008 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.005008 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005441 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005441 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006737 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007039 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003570 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004201 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016580 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004739 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003979 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.005035 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005159 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003721 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003543 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004609 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.014319 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008854 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004201 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016580 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004609 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.014319 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004739 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008854 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006737 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003979 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.005035 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007039 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005159 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003570 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003721 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003543 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005250 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003567 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004792 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003567 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.006299 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.003653 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008547 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005533 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.006299 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004974 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.003653 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007354 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008547 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.006421 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005777 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004025 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003822 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004792 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.004015 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.006421 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004571 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005777 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004059 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003901 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004025 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003782 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005250 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003822 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006021 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011623 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006805 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003875 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005812 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003955 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009205 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006207 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004386 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005733 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004594 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006393 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005733 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.004276 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004788 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012422 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003857 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005461 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006122 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008795 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003610 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005573 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004039 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004480 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004006 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005569 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004070 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007930 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004648 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013159 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005714 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003526 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004638 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003587 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005157 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005836 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004006 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005733 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004594 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004648 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006021 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011623 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006805 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003875 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005569 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007930 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006393 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005733 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.004276 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004788 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012422 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.003857 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005461 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006122 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004070 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003955 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009205 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003526 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004638 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003587 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005157 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005836 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004386 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013159 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005714 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005812 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008795 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005573 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004039 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006207 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003610 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.003524
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= 0.644711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594229 16.169787
2 0.615544 16.749816
3 0.644711 17.543477
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.951347486938062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.1674 % / 0.8147 %
||T1||/||T2|| : 10.0412
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 | | 0.688289 |
| 3 2 | 1 2 | 31 | | 0.688289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022942 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7433 %
Double Excitation Contribution (+/-): 0.1884 % / 1.0683 %
||T1||/||T2|| : 8.8641
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 | | -0.695804 |
| 3 2 | 1 2 | 31 | | 0.695804 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028960 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2240 %
Double Excitation Contribution (+/-): 0.1190 % / 0.6571 %
||T1||/||T2|| : 11.3076
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 | | 0.687219 |
| 3 2 | 2 2 | 32 | | 0.687219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.005008 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.005008 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005441 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005441 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006737 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007039 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003570 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004201 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016580 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004739 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003979 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.005035 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005159 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003721 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003543 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004609 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.014319 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008854 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004201 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016580 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004609 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.014319 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004739 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008854 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006737 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003979 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.005035 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007039 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005159 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003570 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003721 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003543 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005250 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003567 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004792 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003567 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.006299 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.003653 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008547 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005533 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.006299 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004974 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.003653 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007354 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008547 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.006421 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005777 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004025 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003822 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004792 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.004015 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.006421 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.004571 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005777 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004059 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003901 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004025 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003782 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005250 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003822 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006021 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011623 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006805 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003875 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005812 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003955 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009205 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006207 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004386 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005733 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004594 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006393 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005733 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.004276 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004788 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012422 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003857 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005461 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006122 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008795 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003610 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005573 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004039 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004480 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004006 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005569 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004070 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007930 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004648 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013159 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005714 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003526 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004638 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003587 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005157 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005836 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004006 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005733 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004594 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004648 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006021 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011623 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006805 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003875 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005569 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007930 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006393 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005733 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.004276 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004788 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012422 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.003857 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005461 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006122 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004070 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003955 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009205 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003526 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004638 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003587 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005157 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005836 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004386 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013159 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005714 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005812 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008795 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005573 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004039 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006207 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003610 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.003524
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= 0.615544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594254 16.170463
2 0.615574 16.750622
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.980484360188825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0191 %
Double Excitation Contribution (+/-): 0.1672 % / 0.8137 %
||T1||/||T2|| : 10.0474
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 | | 0.688295 |
| 3 2 | 1 2 | 31 | | 0.688295 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022917 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7452 %
Double Excitation Contribution (+/-): 0.1881 % / 1.0667 %
||T1||/||T2|| : 8.8708
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 | | -0.695812 |
| 3 2 | 1 2 | 31 | | 0.695812 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028937 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022404
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594256 16.170523
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.001802620936814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0191 %
Double Excitation Contribution (+/-): 0.1672 % / 0.8137 %
||T1||/||T2|| : 10.0474
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 | | 0.688295 |
| 3 2 | 1 2 | 31 | | 0.688295 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022917 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019808
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.3212239997
Total MP2 energy: -459.5699527443
Total CC2 energy: -459.5707157598
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5864055 | 15.95690 | 128701.123 | 96.01 |
| ^1A1 | 2 | 0.6182294 | 16.82288 | 135685.664 | 98.01 |
| ^1A1 | 3 | 0.6640125 | 18.06870 | 145733.891 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5608539 | 15.26161 | 123093.194 | 99.41 |
| ^3A1 | 2 | 0.5813363 | 15.81897 | 127588.570 | 99.05 |
| ^3A1 | 3 | 0.5985901 | 16.28847 | 131375.343 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3947676 | 10.74217 | 86641.477 | 97.29 |
| ^1B1 | 2 | 0.5043134 | 13.72307 | 110683.998 | 97.76 |
| ^1B1 | 3 | 0.6115435 | 16.64095 | 134218.292 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3837060 | 10.44117 | 84213.731 | 99.19 |
| ^3B1 | 2 | 0.4618333 | 12.56712 | 101360.686 | 99.46 |
| ^3B1 | 3 | 0.5925715 | 16.12469 | 130054.407 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3947676 | 10.74217 | 86641.477 | 97.29 |
| ^1B2 | 2 | 0.5043134 | 13.72307 | 110683.998 | 97.76 |
| ^1B2 | 3 | 0.6115435 | 16.64095 | 134218.292 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3837060 | 10.44117 | 84213.731 | 99.19 |
| ^3B2 | 2 | 0.4618333 | 12.56712 | 101360.686 | 99.46 |
| ^3B2 | 3 | 0.5925715 | 16.12469 | 130054.407 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6182294 | 16.82288 | 135685.676 | 97.59 |
| ^1A2 | 2 | 0.6208179 | 16.89331 | 136253.783 | 97.72 |
| ^1A2 | 3 | 0.6825533 | 18.57322 | 149803.130 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5985908 | 16.28848 | 131375.490 | 99.38 |
| ^3A2 | 2 | 0.6226388 | 16.94286 | 136653.412 | 99.28 |
| ^3A2 | 3 | 0.6489463 | 17.65873 | 142427.241 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.9843102886
2 ^1A1 -458.9524863800
3 ^1A1 -458.9067032875
1 ^3A1 -459.0098618951
2 ^3A1 -458.9893794560
3 ^3A1 -458.9721256489
1 ^1B1 -459.1759481405
2 ^1B1 -459.0664023511
3 ^1B1 -458.9591722172
1 ^3B1 -459.1870097650
2 ^3B1 -459.1088824870
3 ^3B1 -458.9781442745
1 ^1B2 -459.1759481405
2 ^1B2 -459.0664023511
3 ^1B2 -458.9591722172
1 ^3B2 -459.1870097650
2 ^3B2 -459.1088824870
3 ^3B2 -458.9781442745
1 ^1A2 -458.9524863273
2 ^1A2 -458.9498978395
3 ^1A2 -458.8881624700
1 ^3A2 -458.9721249780
2 ^3A2 -458.9480769933
3 ^3A2 -458.9217694963
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5707157598
Total CCSD energy: -459.5880690693
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5790073 | 15.75559 | 127077.418 | 94.13 |
| ^1A1 | 2 | 0.6134040 | 16.69157 | 134626.622 | 96.96 |
| ^1A1 | 3 | 0.6565706 | 17.86620 | 144100.600 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5579777 | 15.18335 | 122461.956 | 99.09 |
| ^3A1 | 2 | 0.5758248 | 15.66899 | 126378.940 | 98.77 |
| ^3A1 | 3 | 0.5955442 | 16.20558 | 130706.837 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3930128 | 10.69442 | 86256.337 | 96.49 |
| ^1B1 | 2 | 0.5000630 | 13.60741 | 109751.151 | 96.64 |
| ^1B1 | 3 | 0.6062054 | 16.49569 | 133046.698 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3820973 | 10.39740 | 83860.663 | 99.02 |
| ^3B1 | 2 | 0.4589529 | 12.48874 | 100728.525 | 99.26 |
| ^3B1 | 3 | 0.5884740 | 16.01319 | 129155.107 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3930128 | 10.69442 | 86256.337 | 96.49 |
| ^1B2 | 2 | 0.5000630 | 13.60741 | 109751.151 | 96.64 |
| ^1B2 | 3 | 0.6062054 | 16.49569 | 133046.698 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3820973 | 10.39740 | 83860.663 | 99.02 |
| ^3B2 | 2 | 0.4589529 | 12.48874 | 100728.525 | 99.26 |
| ^3B2 | 3 | 0.5884740 | 16.01319 | 129155.107 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6134042 | 16.69158 | 134626.654 | 96.31 |
| ^1A2 | 2 | 0.6157681 | 16.75590 | 135145.468 | 96.50 |
| ^1A2 | 3 | 0.6750285 | 18.36846 | 148151.631 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5955443 | 16.20558 | 130706.865 | 99.16 |
| ^3A2 | 2 | 0.6170289 | 16.79021 | 135422.193 | 98.94 |
| ^3A2 | 3 | 0.6447626 | 17.54488 | 141509.024 | 99.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0090617445
2 ^1A1 -458.9746650421
3 ^1A1 -458.9314984208
1 ^3A1 -459.0300913348
2 ^3A1 -459.0122442423
3 ^3A1 -458.9925248959
1 ^1B1 -459.1950562758
2 ^1B1 -459.0880060284
3 ^1B1 -458.9818637020
1 ^3B1 -459.2059717687
2 ^3B1 -459.1291161335
3 ^3B1 -458.9995950981
1 ^1B2 -459.1950562758
2 ^1B2 -459.0880060284
3 ^1B2 -458.9818637020
1 ^3B2 -459.2059717687
2 ^3B2 -459.1291161335
3 ^3B2 -458.9995950981
1 ^1A2 -458.9746648932
2 ^1A2 -458.9723010013
3 ^1A2 -458.9130405654
1 ^3A2 -458.9925247654
2 ^3A2 -458.9710401517
3 ^3A2 -458.9433065066
Total SCF energy: -459.3212239997
Total RSTAR energy: -459.5880690693
Total CC3 energy: -459.5960584206
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5762276 | 15.67995 | 126467.329 | 92.70 |
| ^1A1 | 2 | 0.6115719 | 16.64172 | 134224.521 | 96.48 |
| ^1A1 | 3 | 0.6543937 | 17.80696 | 143622.810 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5569152 | 15.15443 | 122228.748 | 98.84 |
| ^3A1 | 2 | 0.5744301 | 15.63104 | 126072.827 | 98.53 |
| ^3A1 | 3 | 0.5942713 | 16.17095 | 130427.479 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3912053 | 10.64524 | 85859.631 | 95.88 |
| ^1B1 | 2 | 0.4987013 | 13.57035 | 109452.289 | 96.23 |
| ^1B1 | 3 | 0.6042821 | 16.44335 | 132624.582 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3807088 | 10.35961 | 83555.932 | 98.84 |
| ^3B1 | 2 | 0.4584450 | 12.47492 | 100617.052 | 99.16 |
| ^3B1 | 3 | 0.5870762 | 15.97515 | 128848.321 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3912053 | 10.64524 | 85859.631 | 95.88 |
| ^1B2 | 2 | 0.4987013 | 13.57035 | 109452.289 | 96.23 |
| ^1B2 | 3 | 0.6042821 | 16.44335 | 132624.582 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3807088 | 10.35961 | 83555.932 | 98.84 |
| ^3B2 | 2 | 0.4584450 | 12.47492 | 100617.052 | 99.16 |
| ^3B2 | 3 | 0.5870762 | 15.97515 | 128848.321 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6115702 | 16.64167 | 134224.142 | 95.71 |
| ^1A2 | 2 | 0.6141091 | 16.71076 | 134781.365 | 95.95 |
| ^1A2 | 3 | 0.6744403 | 18.35245 | 148022.541 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5942558 | 16.17052 | 130424.071 | 99.02 |
| ^3A2 | 2 | 0.6155741 | 16.75062 | 135102.889 | 98.75 |
| ^3A2 | 3 | 0.6447109 | 17.54348 | 141497.693 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0198308661
2 ^1A1 -458.9844864966
3 ^1A1 -458.9416647439
1 ^3A1 -459.0391432638
2 ^3A1 -459.0216283511
3 ^3A1 -459.0017870944
1 ^1B1 -459.2048531541
2 ^1B1 -459.0973570953
3 ^1B1 -458.9917763552
1 ^3B1 -459.2153495794
2 ^3B1 -459.1376133936
3 ^3B1 -459.0089822662
1 ^1B2 -459.2048531541
2 ^1B2 -459.0973570953
3 ^1B2 -458.9917763552
1 ^3B2 -459.2153495794
2 ^3B2 -459.1376133936
3 ^3B2 -459.0089822662
1 ^1A2 -458.9844882249
2 ^1A2 -458.9819493295
3 ^1A2 -458.9216180910
1 ^3A2 -459.0018026209
2 ^3A2 -458.9804843602
3 ^3A2 -458.9513474869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3905.097 989.344
Date and time (Linux) : Thu Jan 16 09:09:37 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 5 minutes 6 seconds
Total wall time used in DALTON: 16 minutes 30 seconds
Date and time (Linux) : Thu Jan 16 09:09:37 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink