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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:04:50 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
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
.FREEZE
2 0
*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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.47694734 Isotope 1
5 : 0.00000000 0.00000000 -0.82305266 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.298627 0.000000 1.000000 0.000000
IC 3.298627 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 153208.92 MHz ( 5.110499 cm-1)
@ Nuclear repulsion energy : 34.615384615385 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.17726276 0.45055695 1.50289623
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.59 seconds
Total CPU time used in HERMIT: 0.63 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.393356 -7.861911 -1.777043 -0.734880 -0.313903
-0.104006
Huckel EWMO eigenvalues for symmetry : 2
-0.848259 -0.191641
Huckel EWMO eigenvalues for symmetry : 3
-0.848259 -0.191641
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:04:50 2019
Host name : nazare020.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 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -121.672846124 5.47D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.958294
@ MULPOP B -0.15; F 0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.496449345 1.65D+00 -8.24D-01 5 1 1 0
Virial theorem: -V/T = 1.922862
@ MULPOP B -0.74; F 0.74;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.565865941 3.41D-01 -6.94D-02 5 1 1 0
Virial theorem: -V/T = 1.944630
@ MULPOP B -0.87; F 0.87;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.572107909 8.26D-02 -6.24D-03 5 1 1 0
Virial theorem: -V/T = 1.941592
@ MULPOP B -0.83; F 0.83;
-----------------------------------------------------------------------------
@ 5 -122.572714049 1.81D-02 -6.06D-04 5 1 1 0
Virial theorem: -V/T = 1.942004
@ MULPOP B -0.85; F 0.85;
-----------------------------------------------------------------------------
@ 6 -122.572771346 4.05D-03 -5.73D-05 5 1 1 0
Virial theorem: -V/T = 1.941959
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 7 -122.572774014 6.94D-04 -2.67D-06 5 1 1 0
Virial theorem: -V/T = 1.941981
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 8 -122.572774092 8.74D-05 -7.84D-08 5 1 1 0
Virial theorem: -V/T = 1.941977
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 9 -122.572774093 9.83D-06 -1.01D-09 5 1 1 0
Virial theorem: -V/T = 1.941977
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 10 -122.572774093 1.06D-06 -9.83D-12 5 1 1 0
Virial theorem: -V/T = 1.941977
@ MULPOP B -0.86; F 0.86;
-----------------------------------------------------------------------------
@ 11 -122.572774093 2.61D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -122.572774093021 2.61D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.48528567 -7.75046138 -1.93012284 -0.98045962 -0.34676575
0.14357752 0.24573385 0.54717829 0.55080967 0.74943922
0.94129767 0.96944309 1.66403764 1.73869052 2.02868814
2.03926744 2.40131898 2.73751814 3.13163466 3.23529365
3.80278762 4.83383397 6.23257304 6.91530286 7.41900364
2 B1 -1.09319682 0.14774572 0.44186032 0.67969483 0.90990462
1.26957235 1.93410728 2.13585634 2.36468851 2.82334604
3.52969864 6.16926673 7.25281529 8.07308945 9.00162530
10.78040038
3 B2 -1.09319682 0.14774572 0.44186032 0.67969483 0.90990462
1.26957235 1.93410728 2.13585634 2.36468851 2.82334604
3.52969864 6.16926673 7.25281529 8.07308945 9.00162530
10.78040038
4 A2 0.54717829 1.73869052 2.03926744 3.13163466 7.41900364
9.20903095
E(LUMO) : 0.14357752 au (symmetry 1)
- E(HOMO) : -0.34676575 au (symmetry 1)
------------------------------------------
gap : 0.49034327 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.422 0.085
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.572774093021
@ Nuclear repulsion: 34.615384615385
@ Electronic energy: -157.188158708405
@ Final gradient norm: 0.000000260562
Date and time (Linux) : Wed Oct 9 16:04:50 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0022 0.9898 0.0722 0.0318 -0.0055 0.0279 0.1034
2 B :s 0.0073 0.0305 -0.7395 -0.6748 -0.6740 0.0138 0.0893
3 B :s -0.0001 0.0235 0.0548 0.0541 0.0408 -0.7852 -0.4811
4 B :s -0.0038 -0.0168 0.2826 0.2929 -0.3317 2.8868 3.3120
5 B :pz -0.0028 0.1124 -0.7272 -0.8960 0.6611 0.2973 0.3426
6 B :pz 0.0056 -0.0740 0.2983 0.3688 -0.2054 -0.6926 0.7371
7 B :pz 0.0009 -0.0383 0.2593 0.3241 -0.1073 0.9256 -1.1889
8 B :dxx 0.0002 -0.0012 0.0102 0.0029 -0.0021 -0.0672 -0.1232
9 B :dyy 0.0002 -0.0012 0.0102 0.0029 -0.0021 -0.0672 -0.1232
10 B :dzz -0.0005 0.0118 -0.0447 -0.0527 0.0265 -0.0735 -0.0866
11 B :dxx 0.0003 -0.0001 0.0235 0.0195 0.0047 -0.4901 -0.6391
12 B :dyy 0.0003 -0.0001 0.0235 0.0195 0.0047 -0.4901 -0.6391
13 B :dzz 0.0006 0.0006 -0.0007 -0.0103 0.0304 -0.4129 -0.7040
14 B :fxxz -0.0002 0.0040 -0.0163 -0.0227 0.0070 0.0649 -0.0469
15 B :fyyz -0.0002 0.0040 -0.0163 -0.0227 0.0070 0.0649 -0.0469
16 B :fzzz -0.0005 0.0053 -0.0223 -0.0273 0.0117 0.0767 -0.0595
17 F :s 0.9943 -0.0262 0.0366 0.0344 -0.0066 0.0031 -0.0098
18 F :s -0.0135 0.0032 -0.8967 0.2356 0.1530 -0.1265 0.0728
19 F :s 0.0099 -0.0065 0.0186 0.0221 -0.0103 0.0398 -0.0484
20 F :s -0.0097 -0.0068 0.4885 0.5440 0.0466 -0.4840 -0.1580
21 F :pz -0.0076 -0.0808 0.2824 1.1289 -0.0385 -0.1410 -0.0365
22 F :pz 0.0045 0.0585 -0.1186 -0.1710 0.0398 -0.1040 0.1369
23 F :pz 0.0041 0.0332 -0.1772 -0.2503 0.0740 -0.0845 0.4226
26 F :dzz 0.0018 0.0074 -0.0109 -0.0128 0.0069 0.0011 0.0006
27 F :dxx 0.0032 -0.0097 0.0121 0.0255 -0.0158 0.0143 -0.0309
28 F :dyy 0.0032 -0.0097 0.0121 0.0255 -0.0158 0.0143 -0.0309
29 F :dzz 0.0029 -0.0061 -0.0043 0.0085 0.0005 0.0596 -0.0692
32 F :fzzz -0.0002 -0.0045 0.0100 0.0132 -0.0036 0.0017 -0.0025
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.0628 0.0950 0.2775 0.2434 -0.1056 0.0000
2 B :s 0.0000 0.5693 0.8389 1.2890 1.5396 0.0680 0.0000
3 B :s 0.0000 -1.2188 -2.1078 -0.7494 0.5399 4.0709 -0.0000
4 B :s 0.0000 1.1891 3.6969 1.1729 0.4345 -1.8771 -0.0000
5 B :pz 0.0000 0.2357 0.0499 -1.7713 -0.4977 -0.8372 -0.0000
6 B :pz -0.0000 -2.1875 -3.6729 6.2853 1.1278 6.9202 0.0000
7 B :pz -0.0000 0.5496 0.2611 0.5583 -0.8282 -0.2736 0.0000
8 B :dxx 0.0218 -0.0104 -0.2471 -0.1910 -0.0245 -0.0318 -0.2714
9 B :dyy -0.0218 -0.0104 -0.2471 -0.1910 -0.0245 -0.0318 0.2714
10 B :dzz 0.0000 -0.0288 -0.3360 0.0050 -0.1766 0.5979 0.0000
11 B :dxx -0.5070 -0.6893 -0.9974 -0.7610 -0.4202 0.8373 0.1971
12 B :dyy 0.5070 -0.6893 -0.9974 -0.7610 -0.4202 0.8373 -0.1971
13 B :dzz -0.0000 0.1548 -2.2780 0.9475 -1.0205 0.9370 0.0000
14 B :fxxz -0.0247 0.1613 0.1776 -0.3874 -0.1206 -0.5970 -0.3744
15 B :fyyz 0.0247 0.1613 0.1776 -0.3874 -0.1206 -0.5970 0.3744
16 B :fzzz 0.0000 0.2408 0.1085 -0.2745 -0.2291 -0.6752 -0.0000
17 F :s -0.0000 0.0648 0.0485 -0.1571 0.0234 -0.1373 0.0000
18 F :s -0.0000 0.3714 0.3662 -0.5987 -0.2183 -0.0946 0.0000
19 F :s -0.0000 -0.0878 0.0807 -0.1269 -0.5113 0.4796 0.0000
20 F :s -0.0000 0.3656 3.4986 -1.8708 2.7601 -7.0619 -0.0000
21 F :pz 0.0000 -0.0729 0.2790 0.1002 -0.2655 -0.5475 -0.0000
22 F :pz 0.0000 -0.5672 -0.2188 0.7958 0.0148 1.7461 0.0000
23 F :pz 0.0000 -0.2379 0.4809 -3.3071 2.0238 0.7956 -0.0000
24 F :dxx -0.0071 -0.0128 0.0084 0.0089 -0.0534 0.0467 -0.0207
25 F :dyy 0.0071 -0.0128 0.0084 0.0089 -0.0534 0.0467 0.0207
26 F :dzz 0.0000 -0.0115 -0.0039 -0.0175 -0.0383 0.0756 0.0000
27 F :dxx -0.0097 -0.1088 0.0268 -0.0599 -0.3339 0.4919 -0.0764
28 F :dyy 0.0097 -0.1088 0.0268 -0.0599 -0.3339 0.4919 0.0764
29 F :dzz -0.0000 0.0544 0.0315 -0.0578 -0.5348 0.1361 0.0000
30 F :fxxz 0.0038 0.0187 -0.0055 -0.0323 0.0117 -0.0425 -0.0126
31 F :fyyz -0.0038 0.0187 -0.0055 -0.0323 0.0117 -0.0425 0.0126
32 F :fzzz -0.0000 0.0149 0.0136 -0.0479 0.0157 -0.0515 0.0000
Orbital 15
1 B :s -0.3077
2 B :s -0.4642
3 B :s 3.4232
4 B :s -2.5525
5 B :pz -0.3032
6 B :pz 3.6114
7 B :pz 0.2005
8 B :dxx 0.7465
9 B :dyy 0.7465
10 B :dzz 0.6716
11 B :dxx 0.9059
12 B :dyy 0.9059
13 B :dzz 2.1552
14 B :fxxz -0.1043
15 B :fyyz -0.1043
16 B :fzzz 0.3193
17 F :s 0.0498
18 F :s 0.2911
19 F :s 0.4000
20 F :s -9.9311
21 F :pz 0.3855
22 F :pz -0.4825
23 F :pz 0.2277
24 F :dxx 0.0266
25 F :dyy 0.0266
26 F :dzz 0.0270
27 F :dxx 0.2721
28 F :dyy 0.2721
29 F :dzz 0.6082
30 F :fxxz 0.0287
31 F :fyyz 0.0287
32 F :fzzz 0.0152
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.6754 -0.2511 0.4038 -0.5073 -1.8247 -2.3190 -0.0000
2 B :px 0.3615 0.7611 1.8088 4.2324 0.5802 7.0848 0.0000
3 B :px 0.2226 -1.1629 -0.8671 -0.4309 -0.1093 0.3144 0.0000
4 B :dxz -0.0710 0.0738 0.1268 0.1985 -0.0764 0.8361 -0.0000
5 B :dxz -0.0001 -0.0247 -0.4303 1.8850 -1.6202 1.1518 0.0000
6 B :fxxx -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 -0.2042
7 B :fxyy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 0.6126
8 B :fxzz -0.0244 -0.0434 -0.1104 -0.0186 -0.2615 -0.1161 -0.0000
9 F :px -0.9667 0.2722 -0.2486 -0.2943 0.0367 0.5602 0.0000
10 F :px 0.1314 -0.1476 -0.1208 -0.5759 -0.7834 -0.2887 -0.0000
11 F :px 0.1240 0.0654 -0.3278 -2.1077 3.5559 -3.7319 -0.0000
12 F :dxz 0.0266 -0.0049 -0.0146 -0.0032 0.0352 -0.0142 0.0000
13 F :dxz 0.0236 0.0331 0.0595 0.1867 0.0662 0.5672 0.0000
14 F :fxxx -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 0.0005
15 F :fxyy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 -0.0014
16 F :fxzz -0.0202 0.0086 -0.0069 0.0133 0.0469 -0.0402 -0.0000
Orbital 8 9 10 11
1 B :px -0.6524 0.4545 -0.4830 4.0737
2 B :px -0.8863 4.8646 1.0669 0.1302
3 B :px 0.0688 -0.8547 -0.0174 -1.2819
4 B :dxz 0.3728 0.3849 -1.2532 1.4560
5 B :dxz -1.4258 0.2200 -0.3146 0.8855
6 B :fxxx 0.0674 -0.8211 -0.0941 -0.1165
7 B :fxyy 0.0674 -0.8211 -0.0941 -0.1165
8 B :fxzz -0.7998 -0.4547 -1.0931 0.3784
9 F :px -0.3612 0.3516 0.1582 -2.0916
10 F :px 0.5961 -1.2596 1.6059 1.8900
11 F :px 2.4690 -0.4127 0.5992 -2.4609
12 F :dxz -0.0197 -0.0408 0.0113 -0.0034
13 F :dxz -0.1990 0.0365 0.5148 1.4065
14 F :fxxx -0.0196 0.0610 -0.0376 -0.2038
15 F :fxyy -0.0196 0.0610 -0.0376 -0.2038
16 F :fxzz -0.0272 0.0602 -0.0259 -0.2419
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.6754 -0.2511 0.4038 -0.5073 -1.8247 -2.3190 -0.0000
2 B :py 0.3615 0.7611 1.8088 4.2324 0.5802 7.0848 0.0000
3 B :py 0.2226 -1.1629 -0.8671 -0.4309 -0.1093 0.3144 0.0000
4 B :dyz -0.0710 0.0738 0.1268 0.1985 -0.0764 0.8361 -0.0000
5 B :dyz -0.0001 -0.0247 -0.4303 1.8850 -1.6202 1.1518 0.0000
6 B :fxxy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 0.6126
7 B :fyyy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 -0.2042
8 B :fyzz -0.0244 -0.0434 -0.1104 -0.0186 -0.2615 -0.1161 0.0000
9 F :py -0.9667 0.2722 -0.2486 -0.2943 0.0367 0.5602 0.0000
10 F :py 0.1314 -0.1476 -0.1208 -0.5759 -0.7834 -0.2887 -0.0000
11 F :py 0.1240 0.0654 -0.3278 -2.1077 3.5559 -3.7319 -0.0000
12 F :dyz 0.0266 -0.0049 -0.0146 -0.0032 0.0352 -0.0142 0.0000
13 F :dyz 0.0236 0.0331 0.0595 0.1867 0.0662 0.5672 0.0000
14 F :fxxy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 -0.0014
15 F :fyyy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 0.0005
16 F :fyzz -0.0202 0.0086 -0.0069 0.0133 0.0469 -0.0402 -0.0000
Orbital 8 9 10 11
1 B :py -0.6524 0.4545 -0.4830 4.0737
2 B :py -0.8863 4.8646 1.0669 0.1302
3 B :py 0.0688 -0.8547 -0.0174 -1.2819
4 B :dyz 0.3728 0.3849 -1.2532 1.4560
5 B :dyz -1.4258 0.2200 -0.3146 0.8855
6 B :fxxy 0.0674 -0.8211 -0.0941 -0.1165
7 B :fyyy 0.0674 -0.8211 -0.0941 -0.1165
8 B :fyzz -0.7998 -0.4547 -1.0931 0.3784
9 F :py -0.3612 0.3516 0.1582 -2.0916
10 F :py 0.5961 -1.2596 1.6059 1.8900
11 F :py 2.4690 -0.4127 0.5992 -2.4609
12 F :dyz -0.0197 -0.0408 0.0113 -0.0034
13 F :dyz -0.1990 0.0365 0.5148 1.4065
14 F :fxxy -0.0196 0.0610 -0.0376 -0.2038
15 F :fyyy -0.0196 0.0610 -0.0376 -0.2038
16 F :fyzz -0.0272 0.0602 -0.0259 -0.2419
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0435 0.5428 0.8753 1.0194 0.4707 0.4495
2 B :dxy -1.0141 -0.3942 -0.5119 -0.0172 -0.1434 0.0558
3 B :fxyz -0.0494 0.7488 -0.6752 0.9967 0.2045 0.4113
4 F :dxy -0.0142 0.0413 -0.0041 0.0158 -0.3379 1.1665
5 F :dxy -0.0193 0.1527 0.2501 -1.6270 -0.1461 -1.1095
6 F :fxyz 0.0077 0.0252 -0.0179 0.0150 1.0116 0.4060
Total CPU time used in SIRIUS : 0.49 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:04:50 2019
Host name : nazare020.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4853
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7505
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -122.8713546439989273
Iter. 1: Coupled cluster CC2 energy : -122.8713308474260515
Iter. 2: Coupled cluster CC2 energy : -122.8727257563227653
Iter. 3: Coupled cluster CC2 energy : -122.8728613859014018
Iter. 4: Coupled cluster CC2 energy : -122.8728166426502924
Iter. 5: Coupled cluster CC2 energy : -122.8728144777785474
Iter. 6: Coupled cluster CC2 energy : -122.8728163214410785
Iter. 7: Coupled cluster CC2 energy : -122.8728161767965616
Iter. 8: Coupled cluster CC2 energy : -122.8728161499887648
Iter. 9: Coupled cluster CC2 energy : -122.8728161637095155
Iter. 10: Coupled cluster CC2 energy : -122.8728161670756407
CC2 energy converged to within 0.10D-07 is -122.872816167076
Final 2-norm of the CC vector function: 1.85185553D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.5727740930
Total MP2 energy: -122.8713546440
Total CC2 energy: -122.8728161671
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896005956 7.8804330749
2 0.3874113798 10.5419999017
3 0.5930181679 16.1368452097
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.583215571454801
@@ 1 2 -122.485404787323489
@@ 1 3 -122.279797999195821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6095 %
Double Excitation Contribution : 2.3905 %
||T1||/||T2|| : 6.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.981190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073312 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066797 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.048553 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.033462 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.032228 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.032228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1508 %
Double Excitation Contribution : 1.8492 %
||T1||/||T2|| : 7.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.983280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.034870 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.088017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7064 %
Double Excitation Contribution : 3.2936 %
||T1||/||T2|| : 5.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.982759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.056692 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.040959 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.070896 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.055412 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.055284 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.055412 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.055284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2662651086 7.2454421714
2 0.3301627173 8.9841845532
3 0.5662877843 15.4094744731
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.606551058490581
@@ 1 2 -122.542653449739120
@@ 1 3 -122.306528382736488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5074 %
Double Excitation Contribution (+/-): 0.0874 % / 0.4052 %
||T1||/||T2|| : 14.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.969377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031471 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.028373 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.014959 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.014959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7004 %
Double Excitation Contribution (+/-): 0.0419 % / 0.2577 %
||T1||/||T2|| : 18.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026270 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.013282 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.013661 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6639 %
Double Excitation Contribution (+/-): 0.0534 % / 0.2827 %
||T1||/||T2|| : 17.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.995595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.019501 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.021332 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.018840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011595
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2844153721 7.7393359649
2 0.5080156568 13.8238092215
3 0.7272984515 19.7907975991
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.588400794994442
@@ 2 2 -122.364800510290053
@@ 2 3 -122.145517715575309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9304 %
Double Excitation Contribution : 3.0696 %
||T1||/||T2|| : 5.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.981531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080217 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091599 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8753 %
Double Excitation Contribution : 2.1247 %
||T1||/||T2|| : 6.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.980261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053414 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048405 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.035556 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.035556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5997 %
Double Excitation Contribution : 4.4003 %
||T1||/||T2|| : 4.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.971823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060316 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.102057 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.055721 |
| 2 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.053516 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.055921 |
| 2 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.053244 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.045826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041954
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272879376 6.1848193969
2 0.4222529534 11.4900873487
3 0.7184702082 19.5505688777
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.645528229455465
@@ 2 2 -122.450563213677711
@@ 2 3 -122.154345958912430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6708 %
Double Excitation Contribution (+/-): 0.0500 % / 0.2792 %
||T1||/||T2|| : 17.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929636 |
| 2 1 | 2 3 | 32 | | -0.357221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017531 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025502 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6035 %
Double Excitation Contribution (+/-): 0.0642 % / 0.3323 %
||T1||/||T2|| : 15.8489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.349424 |
| 2 1 | 2 3 | 32 | | 0.926215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015811 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013285 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.021525 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.020778 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.016616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199603
Printed all double excitations greater than 0.012594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5300 %
Double Excitation Contribution (+/-): 0.0776 % / 0.3923 %
||T1||/||T2|| : 14.5526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.985074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.020038 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.026408 |
| 2 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | 0.018126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013711
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2844153721 7.7393359649
2 0.5080156568 13.8238092215
3 0.7272984515 19.7907975991
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.588400794994442
@@ 3 2 -122.364800510290067
@@ 3 3 -122.145517715575352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9304 %
Double Excitation Contribution : 3.0696 %
||T1||/||T2|| : 5.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.981531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080217 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091599 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8753 %
Double Excitation Contribution : 2.1247 %
||T1||/||T2|| : 6.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.980261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053414 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048405 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.035556 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.035556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5997 %
Double Excitation Contribution : 4.4003 %
||T1||/||T2|| : 4.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.971823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060316 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.102057 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.055721 |
| 3 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.053516 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.055921 |
| 3 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.053244 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.045826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272879376 6.1848193969
2 0.4222529534 11.4900873487
3 0.7184702082 19.5505688777
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.645528229455465
@@ 3 2 -122.450563213677725
@@ 3 3 -122.154345958912472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6708 %
Double Excitation Contribution (+/-): 0.0500 % / 0.2792 %
||T1||/||T2|| : 17.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929636 |
| 3 1 | 2 3 | 32 | | -0.357221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017531 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025502 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6035 %
Double Excitation Contribution (+/-): 0.0642 % / 0.3323 %
||T1||/||T2|| : 15.8489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.349424 |
| 3 1 | 2 3 | 32 | | 0.926215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015811 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013285 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.021525 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.020778 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.016616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199603
Printed all double excitations greater than 0.012594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5300 %
Double Excitation Contribution (+/-): 0.0776 % / 0.3923 %
||T1||/||T2|| : 14.5526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.985074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.020038 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.026408 |
| 3 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | 0.018126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013711
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5930178245 16.1368358651
2 0.8945274742 24.3413307861
3 0.8973919669 24.4192775984
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.279798342603073
@@ 4 2 -121.978288692901927
@@ 4 3 -121.975424200168376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9466 %
Double Excitation Contribution : 4.0534 %
||T1||/||T2|| : 4.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.978891 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.110400 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.055069 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.055059 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.055116 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.056466 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.040796 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.070619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6200 %
Double Excitation Contribution : 6.3800 %
||T1||/||T2|| : 3.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654246 |
| 3 2 | 1 1 | 19 | | 0.654272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.149359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.193515
Printed all double excitations greater than 0.050517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9666 %
Double Excitation Contribution : 4.0334 %
||T1||/||T2|| : 4.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.659264 |
| 3 2 | 1 1 | 19 | | -0.659242 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.042854 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.042857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5662872852 15.4094608896
2 0.8855440684 24.0968798802
3 0.8949755630 24.3535239045
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.306528881921324
@@ 4 2 -121.987272098669820
@@ 4 3 -121.977840604032977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6639 %
Double Excitation Contribution (+/-): 0.0534 % / 0.2827 %
||T1||/||T2|| : 17.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.995595 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.019492 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021325 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.018843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution (+/-): 0.3994 % / 0.9435 %
||T1||/||T2|| : 8.5711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.655933 |
| 2 3 | 2 1 | 35 | | -0.209575 |
| 3 2 | 1 1 | 19 | | 0.655944 |
| 3 2 | 2 1 | 20 | | -0.209578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 1 | 32 1 | (-) 32 | 0.004645 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.015733 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | (-) 2419 | -0.004645 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.015722 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.005281 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.005536 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005731 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.006644 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.006133 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006382 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.009795 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008022 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.009794 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008021 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006382 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.005282 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.005537 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.006644 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.005732 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.006133 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.010799 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.011849 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.006878 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007495 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | 0.008929 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | -0.009244 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.006333 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.007061 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.009886 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.011158 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.015671 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.010911 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016370 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.006214 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005307 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.004828 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.007669 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004996 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.009885 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.011158 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.006436 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.007032 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.013797 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.009558 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014797 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.008248 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.009638 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | -0.005823 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.015672 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.010910 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016368 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.006375 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.004687 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.006436 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.007033 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.009426 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.011475 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.006680 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.013796 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.006375 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.009559 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.013636 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014798 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | -0.005238 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (-) 9751 | 0.005255 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.006191 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.006645 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.016087 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.020651 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.006016 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.008138 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005015 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006816 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.010069 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.008771 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.011377 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.009426 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.011475 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.006679 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | -0.005238 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (-) 8086 | 0.005255 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.006191 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.006645 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.016087 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.020651 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.006015 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.008138 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005015 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.006816 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.010068 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.008771 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.011377 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007619 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.008248 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.009968 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.009638 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.006168 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | -0.005823 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.004687 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.010799 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.011850 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.006877 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007494 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | 0.008928 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | -0.009243 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.006332 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.007060 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.006214 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005307 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.004828 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.007669 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004996 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.009968 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.013635 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007618 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.006167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.004635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8629 %
Double Excitation Contribution (+/-): 0.4311 % / 1.7060 %
||T1||/||T2|| : 6.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.665437 |
| 3 2 | 1 1 | 19 | | -0.665422 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.080611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029238
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -122.8728161670756407
Iter. 1: Coupled cluster CCSD energy : -122.8791033021841770
Iter. 2: Coupled cluster CCSD energy : -122.8836025108433176
Iter. 3: Coupled cluster CCSD energy : -122.8832978462166921
Iter. 4: Coupled cluster CCSD energy : -122.8832234649876369
Iter. 5: Coupled cluster CCSD energy : -122.8832304790756638
Iter. 6: Coupled cluster CCSD energy : -122.8832285396018591
Iter. 7: Coupled cluster CCSD energy : -122.8832287215862351
Iter. 8: Coupled cluster CCSD energy : -122.8832288605514123
Iter. 9: Coupled cluster CCSD energy : -122.8832288464368219
Iter. 10: Coupled cluster CCSD energy : -122.8832288427976636
CCSD energy converged to within 0.10D-07 is -122.883228842798
Final 2-norm of the CC vector function: 4.34264165D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.8728161671
Total CCSD energy: -122.8832288428
+--------------------------------------------+
! 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: 13665
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 0.2884753698 7.8498141240
2 0.3829588526 10.4208404747
3 0.5649864842 15.3740642945
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.594753472949904
@@ 1 2 -122.500269990197054
@@ 1 3 -122.318242358615151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1092 %
Double Excitation Contribution : 3.8908 %
||T1||/||T2|| : 4.9701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.084677 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.093516 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079694 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2653 %
Double Excitation Contribution : 3.7347 %
||T1||/||T2|| : 5.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.974217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.059020 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.127008 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6453 %
Double Excitation Contribution : 20.3547 %
||T1||/||T2|| : 1.9781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.890897 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.169588 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.235078 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.169588 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.235078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.178488
Printed all double excitations greater than 0.090232
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2670473691 7.2667285623
2 0.3317721421 9.0279792280
3 0.5649035491 15.3718075168
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.616181473717461
@@ 1 2 -122.551456700729631
@@ 1 3 -122.318325293673169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2238 %
Double Excitation Contribution (+/-): 0.0896 % / 0.6865 %
||T1||/||T2|| : 11.3066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043363 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.037250 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018546 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4544 %
Double Excitation Contribution (+/-): 0.0410 % / 0.5046 %
||T1||/||T2|| : 13.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038577 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.022343 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018780 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2071 %
Double Excitation Contribution (+/-): 0.0605 % / 0.7325 %
||T1||/||T2|| : 11.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034773 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.038578 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.033184 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019405 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.019405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017809
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2809847997 7.6459853427
2 0.5055468252 13.7566288954
3 0.6961807934 18.9440430501
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.602244043063507
@@ 2 2 -122.377682017645014
@@ 2 3 -122.187048049349926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6214 %
Double Excitation Contribution : 5.3786 %
||T1||/||T2|| : 4.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.101762 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.129028 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.089726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6131 %
Double Excitation Contribution : 4.3869 %
||T1||/||T2|| : 4.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.968584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073690 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084100 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.059872 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.059872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5395 %
Double Excitation Contribution : 40.4605 %
||T1||/||T2|| : 1.2131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.761725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.348655 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.314231 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.150488 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.277683 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.220451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.154324
Printed all double excitations greater than 0.127217
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2284772739 6.2171828844
2 0.4218960304 11.4803749804
3 0.6989672398 19.0198661134
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.654751568857662
@@ 2 2 -122.461332812377606
@@ 2 3 -122.184261602960248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4074 %
Double Excitation Contribution (+/-): 0.0506 % / 0.5419 %
||T1||/||T2|| : 12.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930418 |
| 2 1 | 2 3 | 32 | | -0.351356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026933 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.038597 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025228 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2155 %
Double Excitation Contribution (+/-): 0.0675 % / 0.7170 %
||T1||/||T2|| : 11.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.339708 |
| 2 1 | 2 3 | 32 | | 0.927873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022683 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.019429 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.039341 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035486 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.027995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7251 %
Double Excitation Contribution (+/-): 0.1989 % / 58.0760 %
||T1||/||T2|| : 0.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.156830 |
| 2 1 | 1 2 | 16 | | -0.235295 |
| 2 1 | 3 3 | 33 | | 0.562541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.591945 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.195164 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.168918 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.370850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.129190
Printed all double excitations greater than 0.152676
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2809847997 7.6459853427
2 0.5055468252 13.7566288954
3 0.6961807934 18.9440430501
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.602244043063507
@@ 3 2 -122.377682017644958
@@ 3 3 -122.187048049349897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6214 %
Double Excitation Contribution : 5.3786 %
||T1||/||T2|| : 4.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.101762 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.129028 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.089726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6131 %
Double Excitation Contribution : 4.3869 %
||T1||/||T2|| : 4.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.968584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073690 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084100 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.059872 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.059872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5395 %
Double Excitation Contribution : 40.4605 %
||T1||/||T2|| : 1.2131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.761725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.348655 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.314231 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.150488 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.277683 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.220451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.154324
Printed all double excitations greater than 0.127217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2284772739 6.2171828844
2 0.4218960304 11.4803749804
3 0.6989672398 19.0198661134
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.654751568857662
@@ 3 2 -122.461332812377563
@@ 3 3 -122.184261602960234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4074 %
Double Excitation Contribution (+/-): 0.0506 % / 0.5419 %
||T1||/||T2|| : 12.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930418 |
| 3 1 | 2 3 | 32 | | -0.351356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026933 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.038597 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025228 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2155 %
Double Excitation Contribution (+/-): 0.0675 % / 0.7170 %
||T1||/||T2|| : 11.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.339708 |
| 3 1 | 2 3 | 32 | | 0.927873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022683 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.019429 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.039341 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035486 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.027995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7251 %
Double Excitation Contribution (+/-): 0.1989 % / 58.0760 %
||T1||/||T2|| : 0.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.156830 |
| 3 1 | 1 2 | 16 | | -0.235295 |
| 3 1 | 3 3 | 33 | | 0.562541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.591945 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.195164 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.168918 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.370850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.129190
Printed all double excitations greater than 0.152676
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5649867791 15.3740723200
2 0.6962131674 18.9449239914
3 0.7907599570 21.5176730085
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.318242063684934
@@ 4 2 -122.187015675353621
@@ 4 3 -122.092468885770700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5698 %
Double Excitation Contribution : 25.4302 %
||T1||/||T2|| : 1.7124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.862045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.328190 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.227475 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.227475 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.140290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.172708
Printed all double excitations greater than 0.100857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6174 %
Double Excitation Contribution : 78.3826 %
||T1||/||T2|| : 0.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.444749 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.710367 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.338989 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.338989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.092989
Printed all double excitations greater than 0.177068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7769 %
Double Excitation Contribution : 96.2231 %
||T1||/||T2|| : 0.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.136212 |
| 3 2 | 1 1 | 19 | | 0.136212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.680047 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.680047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.038869
Printed all double excitations greater than 0.196187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5649037615 15.3718132964
2 0.6448552417 17.5474037417
3 0.7977904744 21.7089831167
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.318325081274878
@@ 4 2 -122.238373601096228
@@ 4 3 -122.085438368444599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2071 %
Double Excitation Contribution (+/-): 0.0605 % / 0.7324 %
||T1||/||T2|| : 11.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.019396 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.019396 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.034774 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038581 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.033192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3165 %
Double Excitation Contribution (+/-): 0.2298 % / 94.4537 %
||T1||/||T2|| : 0.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.152536 |
| 2 3 | 2 1 | 35 | | 0.054550 |
| 3 2 | 1 1 | 19 | | 0.152536 |
| 3 2 | 2 1 | 20 | | -0.054550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.751515 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.416449 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.416449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.046115
Printed all double excitations greater than 0.194611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7442 %
Double Excitation Contribution (+/-): 0.2523 % / 80.0035 %
||T1||/||T2|| : 0.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.299972 |
| 3 2 | 1 1 | 19 | | -0.299972 |
| 4 1 | 1 3 | 13 | | -0.103721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.617056 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.617056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.088869
Printed all double excitations greater than 0.179171
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -122.8832288427976636
Iter. 1: Coupled cluster CC3 energy : -122.8901410980457172
Iter. 2: Coupled cluster CC3 energy : -122.8902556901224727
Iter. 3: Coupled cluster CC3 energy : -122.8904315680546944
Iter. 4: Coupled cluster CC3 energy : -122.8904507339586729
Iter. 5: Coupled cluster CC3 energy : -122.8904453184020298
Iter. 6: Coupled cluster CC3 energy : -122.8904455409687699
Iter. 7: Coupled cluster CC3 energy : -122.8904456446336013
Iter. 8: Coupled cluster CC3 energy : -122.8904455983683448
Iter. 9: Coupled cluster CC3 energy : -122.8904456038762589
CC3 energy converged to within 0.10D-07 is -122.890445603876
Final 2-norm of the CC vector function: 2.93735083D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.8832288428
Total CC3 energy: -122.8904456039
+--------------------------------------------+
! 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: 13665
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= 0.564986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2875231657 7.8239033306
2 0.3818383761 10.3903507580
3 0.5538535356 15.0711213536
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.602922438196089
@@ 1 2 -122.508607227782733
@@ 1 3 -122.336592068265119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4703 %
Double Excitation Contribution : 4.5297 %
||T1||/||T2|| : 4.5909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.095253 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098865 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084410 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047160 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.043072 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.043072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9410 %
Double Excitation Contribution : 4.0590 %
||T1||/||T2|| : 4.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.972889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061855 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.131519 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1886 %
Double Excitation Contribution : 30.8114 %
||T1||/||T2|| : 1.4985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.829657 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.225295 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.290606 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.225295 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.290606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.166359
Printed all double excitations greater than 0.111016
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= 0.553854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287526 7.823980
2 0.381841 10.390411
3 0.553895 15.072239
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.336550991525115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4703 %
Double Excitation Contribution : 4.5297 %
||T1||/||T2|| : 4.5909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.095253 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098866 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084410 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047160 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.043072 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.043072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9410 %
Double Excitation Contribution : 4.0590 %
||T1||/||T2|| : 4.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.972888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061856 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.131519 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2241 %
Double Excitation Contribution : 30.7759 %
||T1||/||T2|| : 1.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.829871 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.225124 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.290449 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.225124 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.290449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.166402
Printed all double excitations greater than 0.110952
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= 0.381841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287637 7.827012
2 0.381917 10.392477
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.508529095947381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5113 %
Double Excitation Contribution : 4.4887 %
||T1||/||T2|| : 4.6128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.094495 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098494 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084124 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046923 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042828 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9587 %
Double Excitation Contribution : 4.0413 %
||T1||/||T2|| : 4.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.972966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061672 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.131245 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040206
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287693 7.828517
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.602752875139629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5299 %
Double Excitation Contribution : 4.4701 %
||T1||/||T2|| : 4.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.094149 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098322 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084002 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046813 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042713 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042285
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.564904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666253585 7.2552450705
2 0.3324070169 9.0452550521
3 0.5648292413 15.3697854980
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.623820245367398
@@ 1 2 -122.558038586935581
@@ 1 3 -122.325616362577108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1090 %
Double Excitation Contribution (+/-): 0.1053 % / 0.7858 %
||T1||/||T2|| : 10.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046480 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039344 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020746 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3852 %
Double Excitation Contribution (+/-): 0.0484 % / 0.5664 %
||T1||/||T2|| : 12.7145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041578 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023094 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019841 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.0687 % / 0.8414 %
||T1||/||T2|| : 10.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038116 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.040224 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.034508 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022667 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.022667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
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= 0.564829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266625 7.255245
2 0.332407 9.045255
3 0.564829 15.369786
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 -122.325616360676079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1090 %
Double Excitation Contribution (+/-): 0.1053 % / 0.7858 %
||T1||/||T2|| : 10.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046480 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039344 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020746 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3852 %
Double Excitation Contribution (+/-): 0.0484 % / 0.5664 %
||T1||/||T2|| : 12.7145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041578 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023094 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019841 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.0687 % / 0.8414 %
||T1||/||T2|| : 10.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038116 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.040224 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.034508 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022667 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.022667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
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= 0.332407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266734 7.258200
2 0.332416 9.045506
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.558029382845334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1169 %
Double Excitation Contribution (+/-): 0.1043 % / 0.7788 %
||T1||/||T2|| : 10.5942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046216 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039193 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020613 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3899 %
Double Excitation Contribution (+/-): 0.0479 % / 0.5622 %
||T1||/||T2|| : 12.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041342 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023053 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019774 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015622
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266763 7.258997
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.623682370809703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1187 %
Double Excitation Contribution (+/-): 0.1041 % / 0.7772 %
||T1||/||T2|| : 10.6053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046157 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039160 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020585 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.696181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801099741 7.6221801269
2 0.5041667245 13.7190744449
3 0.6674047994 18.1610084188
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.610335629751660
@@ 2 2 -122.386278879426129
@@ 2 3 -122.223040804520963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9383 %
Double Excitation Contribution : 6.0617 %
||T1||/||T2|| : 3.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113321 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135252 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.193844
Printed all double excitations greater than 0.049241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7077 %
Double Excitation Contribution : 5.2923 %
||T1||/||T2|| : 4.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.964119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093127 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095154 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.062475 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6921 %
Double Excitation Contribution : 78.3079 %
||T1||/||T2|| : 0.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.445503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.638543 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235575 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.491524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.093150
Printed all double excitations greater than 0.176984
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= 0.667405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280126 7.622608
2 0.504197 13.719891
3 0.667767 18.170874
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= 0.667767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280126 7.622604
2 0.504196 13.719882
3 0.667763 18.170752
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.222682742423729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9453 %
Double Excitation Contribution : 6.0547 %
||T1||/||T2|| : 3.9391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113185 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135188 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193851
Printed all double excitations greater than 0.049212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7165 %
Double Excitation Contribution : 5.2835 %
||T1||/||T2|| : 4.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.964164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092882 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095063 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.062461 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9461 %
Double Excitation Contribution : 78.0539 %
||T1||/||T2|| : 0.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.448367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.636717 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236372 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.490605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.093693
Printed all double excitations greater than 0.176696
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= 0.504196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280209 7.624875
2 0.504352 13.724113
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= 0.504352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280209 7.624874
2 0.504352 13.724110
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 -122.386093842662049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9846 %
Double Excitation Contribution : 6.0154 %
||T1||/||T2|| : 3.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.112458 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134816 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193891
Printed all double excitations greater than 0.049053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7707 %
Double Excitation Contribution : 5.2293 %
||T1||/||T2|| : 4.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.964442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091538 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.094425 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.062376 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045735
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280316 7.627796
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280316 7.627795
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.610129295116067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0300 %
Double Excitation Contribution : 5.9700 %
||T1||/||T2|| : 3.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.111610 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134416 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.092929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048867
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.698967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287369296 6.2242484733
2 0.4217752499 11.4770883757
3 0.6553373181 17.8326355489
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.661708674314411
@@ 2 2 -122.468670353959979
@@ 2 3 -122.235108285816352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.0583 % / 0.6086 %
||T1||/||T2|| : 12.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930343 |
| 2 1 | 2 3 | 32 | | -0.350335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029865 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040366 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026394 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.0783 % / 0.8202 %
||T1||/||T2|| : 10.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.339452 |
| 2 1 | 2 3 | 32 | | 0.927314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024391 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020201 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.043889 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036992 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.029512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5564 %
Double Excitation Contribution (+/-): 0.2594 % / 90.1842 %
||T1||/||T2|| : 0.3251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.165562 |
| 2 1 | 1 2 | 16 | | -0.135422 |
| 2 1 | 1 3 | 31 | | -0.107832 |
| 2 1 | 2 3 | 32 | | 0.067813 |
| 2 1 | 3 3 | 33 | | 0.171162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.779581 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191524 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.451482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.061827
Printed all double excitations greater than 0.190204
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= 0.655337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228738 6.224274
2 0.421779 11.477203
3 0.656021 17.851227
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= 0.656021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228738 6.224274
2 0.421779 11.477202
3 0.656011 17.850963
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.234434751694664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3334 %
Double Excitation Contribution (+/-): 0.0583 % / 0.6083 %
||T1||/||T2|| : 12.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930358 |
| 2 1 | 2 3 | 32 | | -0.350301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029818 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040368 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026388 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1018 %
Double Excitation Contribution (+/-): 0.0783 % / 0.8199 %
||T1||/||T2|| : 10.5041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.339372 |
| 2 1 | 2 3 | 32 | | 0.927345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024384 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020211 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.043865 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036999 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.029497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6800 %
Double Excitation Contribution (+/-): 0.2593 % / 90.0607 %
||T1||/||T2|| : 0.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.166000 |
| 2 1 | 1 2 | 16 | | -0.136502 |
| 2 1 | 1 3 | 31 | | -0.107871 |
| 2 1 | 2 3 | 32 | | 0.067843 |
| 2 1 | 3 3 | 33 | | 0.173256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.778332 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191677 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.451813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.062225
Printed all double excitations greater than 0.190074
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= 0.421779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228815 6.226367
2 0.421893 11.480289
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= 0.421893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228815 6.226367
2 0.421893 11.480289
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 -122.468552744206264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3394 %
Double Excitation Contribution (+/-): 0.0577 % / 0.6029 %
||T1||/||T2|| : 12.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930407 |
| 2 1 | 2 3 | 32 | | -0.350281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029583 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040189 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026311 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1104 %
Double Excitation Contribution (+/-): 0.0774 % / 0.8121 %
||T1||/||T2|| : 10.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.339238 |
| 2 1 | 2 3 | 32 | | 0.927453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024195 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020105 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.043586 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036889 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.029417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018863
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228865 6.227729
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.661580769856187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.0574 % / 0.6000 %
||T1||/||T2|| : 12.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930453 |
| 2 1 | 2 3 | 32 | | -0.350219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029449 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040099 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026269 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.696181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801099741 7.6221801269
2 0.5041667245 13.7190744449
3 0.6674047994 18.1610084188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.610335629751660
@@ 3 2 -122.386278879426129
@@ 3 3 -122.223040804520949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9383 %
Double Excitation Contribution : 6.0617 %
||T1||/||T2|| : 3.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113321 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135252 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.193844
Printed all double excitations greater than 0.049241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7077 %
Double Excitation Contribution : 5.2923 %
||T1||/||T2|| : 4.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.964119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093127 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095154 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.062475 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6921 %
Double Excitation Contribution : 78.3079 %
||T1||/||T2|| : 0.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.445503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.638543 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235575 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.491524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.093150
Printed all double excitations greater than 0.176984
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= 0.667405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280126 7.622608
2 0.504197 13.719891
3 0.667767 18.170874
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= 0.667767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280126 7.622604
2 0.504196 13.719882
3 0.667763 18.170752
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.222682742423700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9453 %
Double Excitation Contribution : 6.0547 %
||T1||/||T2|| : 3.9391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113185 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135188 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193851
Printed all double excitations greater than 0.049212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7165 %
Double Excitation Contribution : 5.2835 %
||T1||/||T2|| : 4.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.964164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092882 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095063 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.062461 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9461 %
Double Excitation Contribution : 78.0539 %
||T1||/||T2|| : 0.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.448367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.636717 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236372 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.490605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.093693
Printed all double excitations greater than 0.176696
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= 0.504196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280209 7.624875
2 0.504352 13.724113
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= 0.504352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280209 7.624874
2 0.504352 13.724110
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 -122.386093842662063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9846 %
Double Excitation Contribution : 6.0154 %
||T1||/||T2|| : 3.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.112458 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134816 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193891
Printed all double excitations greater than 0.049053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7707 %
Double Excitation Contribution : 5.2293 %
||T1||/||T2|| : 4.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.964442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091538 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.094425 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.062376 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045735
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280316 7.627796
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280316 7.627795
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.610129295116081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0300 %
Double Excitation Contribution : 5.9700 %
||T1||/||T2|| : 3.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.111610 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134416 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.092929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048867
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.698967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287369296 6.2242484733
2 0.4217752499 11.4770883757
3 0.6553373181 17.8326355489
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.661708674314411
@@ 3 2 -122.468670353959993
@@ 3 3 -122.235108285816352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.0583 % / 0.6086 %
||T1||/||T2|| : 12.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930343 |
| 3 1 | 2 3 | 32 | | -0.350335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029865 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040366 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026394 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.0783 % / 0.8202 %
||T1||/||T2|| : 10.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.339452 |
| 3 1 | 2 3 | 32 | | 0.927314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024391 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020201 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.043889 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036992 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.029512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5564 %
Double Excitation Contribution (+/-): 0.2594 % / 90.1842 %
||T1||/||T2|| : 0.3251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.165562 |
| 3 1 | 1 2 | 16 | | -0.135422 |
| 3 1 | 1 3 | 31 | | -0.107832 |
| 3 1 | 2 3 | 32 | | 0.067813 |
| 3 1 | 3 3 | 33 | | 0.171162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.779581 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191524 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.451482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.061827
Printed all double excitations greater than 0.190204
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= 0.655337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228738 6.224274
2 0.421779 11.477203
3 0.656021 17.851227
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= 0.656021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228738 6.224274
2 0.421779 11.477202
3 0.656011 17.850963
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.234434751694664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3334 %
Double Excitation Contribution (+/-): 0.0583 % / 0.6083 %
||T1||/||T2|| : 12.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930358 |
| 3 1 | 2 3 | 32 | | -0.350301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029818 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040368 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026388 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1018 %
Double Excitation Contribution (+/-): 0.0783 % / 0.8199 %
||T1||/||T2|| : 10.5041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.339372 |
| 3 1 | 2 3 | 32 | | 0.927345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024384 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020211 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.043865 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036999 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.029497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6800 %
Double Excitation Contribution (+/-): 0.2593 % / 90.0607 %
||T1||/||T2|| : 0.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.166000 |
| 3 1 | 1 2 | 16 | | -0.136502 |
| 3 1 | 1 3 | 31 | | -0.107871 |
| 3 1 | 2 3 | 32 | | 0.067843 |
| 3 1 | 3 3 | 33 | | 0.173256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.778332 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191677 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.451813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.062225
Printed all double excitations greater than 0.190074
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= 0.421779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228815 6.226367
2 0.421893 11.480289
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= 0.421893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228815 6.226367
2 0.421893 11.480289
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 -122.468552744206278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3394 %
Double Excitation Contribution (+/-): 0.0577 % / 0.6029 %
||T1||/||T2|| : 12.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930407 |
| 3 1 | 2 3 | 32 | | -0.350281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029583 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040189 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026311 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1104 %
Double Excitation Contribution (+/-): 0.0774 % / 0.8121 %
||T1||/||T2|| : 10.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.339238 |
| 3 1 | 2 3 | 32 | | 0.927453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024195 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020105 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.043586 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036889 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.029417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018863
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228865 6.227729
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.661580769856187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.0574 % / 0.6000 %
||T1||/||T2|| : 12.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930453 |
| 3 1 | 2 3 | 32 | | -0.350219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029449 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040099 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026269 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.790760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5529094722 15.0454320826
2 0.6657530916 18.1160631634
3 0.7545903429 20.5334477429
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.337536131630742
@@ 4 2 -122.224692512316850
@@ 4 3 -122.135855260935116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1021 %
Double Excitation Contribution : 38.8979 %
||T1||/||T2|| : 1.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.779604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.435151 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.278133 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.278133 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.156336
Printed all double excitations greater than 0.124736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1318 %
Double Excitation Contribution : 67.8682 %
||T1||/||T2|| : 0.6881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.556620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.675350 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.284953 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.284953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.113370
Printed all double excitations greater than 0.164764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1103 %
Double Excitation Contribution : 97.8897 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.101332 |
| 3 2 | 1 1 | 19 | | 0.101332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.684847 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.684847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.029054
Printed all double excitations greater than 0.197878
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= 0.754590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553072 15.049861
2 0.666081 18.124986
3 0.754956 20.543403
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= 0.754956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553071 15.049818
2 0.666078 18.124897
3 0.754953 20.543305
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.135493017873856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2738 %
Double Excitation Contribution : 38.7262 %
||T1||/||T2|| : 1.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.780710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.433749 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.277662 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.277662 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.156555
Printed all double excitations greater than 0.124461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9995 %
Double Excitation Contribution : 68.0005 %
||T1||/||T2|| : 0.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.555384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.675639 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.285890 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.285890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.113136
Printed all double excitations greater than 0.164925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1159 %
Double Excitation Contribution : 97.8841 %
||T1||/||T2|| : 0.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.101466 |
| 3 2 | 1 1 | 19 | | 0.101466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.684829 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.684829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.029092
Printed all double excitations greater than 0.197873
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= 0.666078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553450 15.060152
2 0.666848 18.145850
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= 0.666848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553447 15.060066
2 0.666841 18.145675
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.223604301257353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6751 %
Double Excitation Contribution : 38.3249 %
||T1||/||T2|| : 1.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.783289 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.430473 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.276550 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.276550 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.157067
Printed all double excitations greater than 0.123814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6975 %
Double Excitation Contribution : 68.3025 %
||T1||/||T2|| : 0.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.552529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.676300 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.288029 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.288029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.112601
Printed all double excitations greater than 0.165291
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553896 15.072278
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553894 15.072232
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.336551258862201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.1525 %
Double Excitation Contribution : 37.8475 %
||T1||/||T2|| : 1.2815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.786341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.426578 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.275205 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.275205 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.157674
Printed all double excitations greater than 0.123041
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.797790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5647459820 15.3675198966
2 0.6035111044 16.4223725368
3 0.7624553841 20.7474663992
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.325699621898522
@@ 4 2 -122.286934499475109
@@ 4 3 -122.127990219794924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.0692 % / 0.8493 %
||T1||/||T2|| : 10.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.992965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022906 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022906 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038374 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040346 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7024 %
Double Excitation Contribution (+/-): 0.2588 % / 96.0388 %
||T1||/||T2|| : 0.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.127195 |
| 2 3 | 2 1 | 35 | | 0.045205 |
| 3 2 | 1 1 | 19 | | 0.127195 |
| 3 2 | 2 1 | 20 | | -0.045205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.769810 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.407204 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.407204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.038483
Printed all double excitations greater than 0.196263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0013 %
Double Excitation Contribution (+/-): 0.2800 % / 87.7186 %
||T1||/||T2|| : 0.3693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.223326 |
| 3 2 | 1 1 | 19 | | -0.223326 |
| 4 1 | 1 3 | 13 | | -0.126756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.645815 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.645815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.069286
Printed all double excitations greater than 0.187615
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= 0.762455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564748 15.367571
2 0.603961 16.434627
3 0.762805 20.756983
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= 0.762805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564748 15.367571
2 0.603957 16.434513
3 0.762802 20.756901
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.127643489653593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0819 %
Double Excitation Contribution (+/-): 0.0692 % / 0.8489 %
||T1||/||T2|| : 10.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.992966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022867 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022867 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038369 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040343 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7163 %
Double Excitation Contribution (+/-): 0.2585 % / 96.0252 %
||T1||/||T2|| : 0.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.127434 |
| 2 3 | 2 1 | 35 | | 0.045297 |
| 3 2 | 1 1 | 19 | | 0.127434 |
| 3 2 | 2 1 | 20 | | -0.045297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.769406 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.407504 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.407504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.038556
Printed all double excitations greater than 0.196248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0467 %
Double Excitation Contribution (+/-): 0.2794 % / 87.6738 %
||T1||/||T2|| : 0.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.223867 |
| 3 2 | 1 1 | 19 | | -0.223867 |
| 4 1 | 1 3 | 13 | | -0.126587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.645645 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.645645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.069417
Printed all double excitations greater than 0.187567
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= 0.603957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564814 15.369361
2 0.605835 16.485602
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= 0.605835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564814 15.369360
2 0.605815 16.485055
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.284630974329076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0878 %
Double Excitation Contribution (+/-): 0.0687 % / 0.8434 %
||T1||/||T2|| : 10.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.992994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022781 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022781 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038161 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040248 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7724 %
Double Excitation Contribution (+/-): 0.2573 % / 95.9703 %
||T1||/||T2|| : 0.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.128359 |
| 2 3 | 2 1 | 35 | | 0.045761 |
| 3 2 | 1 1 | 19 | | 0.128359 |
| 3 2 | 2 1 | 20 | | -0.045761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.767542 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.408855 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.408855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.038845
Printed all double excitations greater than 0.196191
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564815 15.369388
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.325630975336537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0878 %
Double Excitation Contribution (+/-): 0.0687 % / 0.8434 %
||T1||/||T2|| : 10.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.992994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022781 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022781 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038161 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040248 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019101
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.5727740930
Total MP2 energy: -122.8713546440
Total CC2 energy: -122.8728161671
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2896006 | 7.88043 | 63559.983 | 97.61 |
| ^1A1 | 2 | 0.3874114 | 10.54200 | 85026.969 | 98.15 |
| ^1A1 | 3 | 0.5930182 | 16.13685 | 130152.443 | 96.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2662651 | 7.24544 | 58438.436 | 99.51 |
| ^3A1 | 2 | 0.3301627 | 8.98418 | 72462.340 | 99.70 |
| ^3A1 | 3 | 0.5662878 | 15.40947 | 124285.802 | 99.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2844154 | 7.73934 | 62421.958 | 96.93 |
| ^1B1 | 2 | 0.5080157 | 13.82381 | 111496.548 | 97.88 |
| ^1B1 | 3 | 0.7272985 | 19.79080 | 159623.558 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2272879 | 6.18482 | 49883.936 | 99.67 |
| ^3B1 | 2 | 0.4222530 | 11.49009 | 92673.810 | 99.60 |
| ^3B1 | 3 | 0.7184702 | 19.55057 | 157685.983 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2844154 | 7.73934 | 62421.958 | 96.93 |
| ^1B2 | 2 | 0.5080157 | 13.82381 | 111496.548 | 97.88 |
| ^1B2 | 3 | 0.7272985 | 19.79080 | 159623.558 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2272879 | 6.18482 | 49883.936 | 99.67 |
| ^3B2 | 2 | 0.4222530 | 11.49009 | 92673.810 | 99.60 |
| ^3B2 | 3 | 0.7184702 | 19.55057 | 157685.983 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5930178 | 16.13684 | 130152.367 | 95.95 |
| ^1A2 | 2 | 0.8945275 | 24.34133 | 196326.086 | 93.62 |
| ^1A2 | 3 | 0.8973920 | 24.41928 | 196954.769 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5662873 | 15.40946 | 124285.692 | 99.66 |
| ^3A2 | 2 | 0.8855441 | 24.09688 | 194354.456 | 98.66 |
| ^3A2 | 3 | 0.8949756 | 24.35352 | 196424.430 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.5832155715
2 ^1A1 -122.4854047873
3 ^1A1 -122.2797979992
1 ^3A1 -122.6065510585
2 ^3A1 -122.5426534497
3 ^3A1 -122.3065283827
1 ^1B1 -122.5884007950
2 ^1B1 -122.3648005103
3 ^1B1 -122.1455177156
1 ^3B1 -122.6455282295
2 ^3B1 -122.4505632137
3 ^3B1 -122.1543459589
1 ^1B2 -122.5884007950
2 ^1B2 -122.3648005103
3 ^1B2 -122.1455177156
1 ^3B2 -122.6455282295
2 ^3B2 -122.4505632137
3 ^3B2 -122.1543459589
1 ^1A2 -122.2797983426
2 ^1A2 -121.9782886929
3 ^1A2 -121.9754242002
1 ^3A2 -122.3065288819
2 ^3A2 -121.9872720987
3 ^3A2 -121.9778406040
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.8728161671
Total CCSD energy: -122.8832288428
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2884754 | 7.84981 | 63313.025 | 96.11 |
| ^1A1 | 2 | 0.3829589 | 10.42084 | 84049.752 | 96.27 |
| ^1A1 | 3 | 0.5649865 | 15.37406 | 124000.199 | 79.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2670474 | 7.26673 | 58610.122 | 99.22 |
| ^3A1 | 2 | 0.3317721 | 9.02798 | 72815.568 | 99.45 |
| ^3A1 | 3 | 0.5649035 | 15.37181 | 123981.997 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2809848 | 7.64599 | 61669.035 | 94.62 |
| ^1B1 | 2 | 0.5055468 | 13.75663 | 110954.702 | 95.61 |
| ^1B1 | 3 | 0.6961808 | 18.94404 | 152794.022 | 59.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2284773 | 6.21718 | 50144.965 | 99.41 |
| ^3B1 | 2 | 0.4218960 | 11.48037 | 92595.475 | 99.22 |
| ^3B1 | 3 | 0.6989672 | 19.01987 | 153405.576 | 41.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2809848 | 7.64599 | 61669.035 | 94.62 |
| ^1B2 | 2 | 0.5055468 | 13.75663 | 110954.702 | 95.61 |
| ^1B2 | 3 | 0.6961808 | 18.94404 | 152794.022 | 59.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2284773 | 6.21718 | 50144.965 | 99.41 |
| ^3B2 | 2 | 0.4218960 | 11.48037 | 92595.475 | 99.22 |
| ^3B2 | 3 | 0.6989672 | 19.01987 | 153405.576 | 41.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5649868 | 15.37407 | 124000.264 | 74.57 |
| ^1A2 | 2 | 0.6962132 | 18.94492 | 152801.127 | 21.62 |
| ^1A2 | 3 | 0.7907600 | 21.51767 | 173551.748 | 3.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5649038 | 15.37181 | 123982.044 | 99.21 |
| ^3A2 | 2 | 0.6448552 | 17.54740 | 141529.365 | 5.32 |
| ^3A2 | 3 | 0.7977905 | 21.70898 | 175094.769 | 19.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.5947534729
2 ^1A1 -122.5002699902
3 ^1A1 -122.3182423586
1 ^3A1 -122.6161814737
2 ^3A1 -122.5514567007
3 ^3A1 -122.3183252937
1 ^1B1 -122.6022440431
2 ^1B1 -122.3776820176
3 ^1B1 -122.1870480493
1 ^3B1 -122.6547515689
2 ^3B1 -122.4613328124
3 ^3B1 -122.1842616030
1 ^1B2 -122.6022440431
2 ^1B2 -122.3776820176
3 ^1B2 -122.1870480493
1 ^3B2 -122.6547515689
2 ^3B2 -122.4613328124
3 ^3B2 -122.1842616030
1 ^1A2 -122.3182420637
2 ^1A2 -122.1870156754
3 ^1A2 -122.0924688858
1 ^3A2 -122.3183250813
2 ^3A2 -122.2383736011
3 ^3A2 -122.0854383684
Total SCF energy: -122.5727740930
Total RSTAR energy: -122.8832288428
Total CC3 energy: -122.8904456039
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2876927 | 7.82852 | 63141.255 | 95.53 |
| ^1A1 | 2 | 0.3819165 | 10.39248 | 83820.984 | 95.96 |
| ^1A1 | 3 | 0.5538946 | 15.07224 | 121565.815 | 69.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2667632 | 7.25900 | 58547.762 | 99.12 |
| ^3A1 | 2 | 0.3324162 | 9.04551 | 72956.927 | 99.39 |
| ^3A1 | 3 | 0.5648292 | 15.36979 | 123965.689 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2803163 | 7.62779 | 61522.318 | 94.03 |
| ^1B1 | 2 | 0.5043518 | 13.72411 | 110692.416 | 94.77 |
| ^1B1 | 3 | 0.6677629 | 18.17075 | 146557.007 | 21.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2288648 | 6.22773 | 50230.025 | 99.34 |
| ^3B1 | 2 | 0.4218929 | 11.48029 | 92594.779 | 99.11 |
| ^3B1 | 3 | 0.6560109 | 17.85096 | 143977.739 | 9.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2803163 | 7.62779 | 61522.318 | 94.03 |
| ^1B2 | 2 | 0.5043518 | 13.72411 | 110692.416 | 94.77 |
| ^1B2 | 3 | 0.6677629 | 18.17075 | 146557.007 | 21.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2288648 | 6.22773 | 50230.025 | 99.34 |
| ^3B2 | 2 | 0.4218929 | 11.48029 | 92594.779 | 99.11 |
| ^3B2 | 3 | 0.6560109 | 17.85096 | 143977.739 | 9.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5538943 | 15.07223 | 121565.756 | 62.15 |
| ^1A2 | 2 | 0.6668413 | 18.14567 | 146354.748 | 31.70 |
| ^1A2 | 3 | 0.7549526 | 20.54330 | 165692.939 | 2.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5648146 | 15.36939 | 123962.481 | 99.09 |
| ^3A2 | 2 | 0.6058146 | 16.48505 | 132960.941 | 3.77 |
| ^3A2 | 3 | 0.7628021 | 20.75690 | 167415.711 | 12.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6027528751
2 ^1A1 -122.5085290959
3 ^1A1 -122.3365509915
1 ^3A1 -122.6236823708
2 ^3A1 -122.5580293828
3 ^3A1 -122.3256163607
1 ^1B1 -122.6101292951
2 ^1B1 -122.3860938427
3 ^1B1 -122.2226827424
1 ^3B1 -122.6615807699
2 ^3B1 -122.4685527442
3 ^3B1 -122.2344347517
1 ^1B2 -122.6101292951
2 ^1B2 -122.3860938427
3 ^1B2 -122.2226827424
1 ^3B2 -122.6615807699
2 ^3B2 -122.4685527442
3 ^3B2 -122.2344347517
1 ^1A2 -122.3365512589
2 ^1A2 -122.2236043013
3 ^1A2 -122.1354930179
1 ^3A2 -122.3256309753
2 ^3A2 -122.2846309743
3 ^3A2 -122.1276434897
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11254.191 1196.637
Date and time (Linux) : Wed Oct 9 16:24:47 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 7 minutes 35 seconds
Total wall time used in DALTON: 19 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 16:24:47 2019
Host name : nazare020.cluster
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