loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
master
BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-24.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

11524 lines
593 KiB
Plaintext
Raw Permalink Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:14:35 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.06723189 Isotope 1
1 : 0.00000000 0.00000000 -2.33276811 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.580048 0.000000 1.000000 0.000000
IC 1.580048 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 319850.47 MHz ( 10.669063 cm-1)
@ Nuclear repulsion energy : 7.083333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.18982601 -3.02423587 -10.08776500
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.78 seconds
Total CPU time used in HERMIT: 2.08 seconds
Total wall time used in HERMIT: 0.54 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
-0.282172 -0.222224 -0.121294 -0.019006
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:14:36 2020
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.81 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -460.017483354 1.56D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003674
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.104545155 3.00D-01 -8.71D-02 5 2 2 0
Virial theorem: -V/T = 1.999086
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.110657347 8.59D-02 -6.11D-03 5 2 2 0
Virial theorem: -V/T = 2.000293
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.111347524 2.40D-02 -6.90D-04 5 2 2 0
Virial theorem: -V/T = 1.999959
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.111447369 5.48D-03 -9.98D-05 5 2 2 0
Virial theorem: -V/T = 1.999996
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.111452907 1.16D-03 -5.54D-06 5 2 2 0
Virial theorem: -V/T = 1.999999
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.111453119 3.19D-04 -2.13D-07 5 2 2 0
Virial theorem: -V/T = 2.000001
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.111453136 8.16D-05 -1.69D-08 5 2 2 0
Virial theorem: -V/T = 2.000001
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.111453137 8.50D-06 -8.76D-10 5 2 2 0
Virial theorem: -V/T = 2.000001
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.111453137 8.54D-07 -6.71D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.111453137054 8.54D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84834697 -10.57377108 -8.04098672 -1.11758266 -0.62634450
0.10217838 0.24657084 0.25985844 0.40774530 0.51655982
0.70291788 0.93970195 1.06356634 1.08169336 1.47504822
1.50818809 1.53359047 1.55839706 2.16950853 2.25658345
2.33901696 2.43954967 2.63990111 3.14102468 3.84489685
2 B1 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307
1.14044146 1.40265661 1.55689264 1.76311123 2.06986817
2.31321909 3.00055371 3.90054522 3.97505699 4.29558276
4.35196029 4.55823416 4.96054193 6.10117762 6.18070677
8.16981519 8.70406422
3 B2 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307
1.14044146 1.40265661 1.55689264 1.76311123 2.06986817
2.31321909 3.00055371 3.90054522 3.97505699 4.29558276
4.35196029 4.55823416 4.96054193 6.10117762 6.18070677
8.16981519 8.70406422
4 A2 0.51655982 1.47504822 1.50818809 2.33901696 3.93857444
4.00788305 4.07096790 4.33769413 6.78137833 8.22546606
8.71273776
E(LUMO) : 0.10217838 au (symmetry 1)
- E(HOMO) : -0.47685552 au (symmetry 3)
------------------------------------------
gap : 0.57903391 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.347 0.352
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.111453137054
@ Nuclear repulsion: 7.083333333333
@ Electronic energy: -467.194786470387
@ Final gradient norm: 0.000000854081
Date and time (Linux) : Wed Jan 22 19:14:36 2020
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0007 0.0025 -0.3966 0.6836 -0.3769 -0.1433
2 H :s -0.0001 -0.0002 -0.0009 0.0184 -0.0272 -0.0957 0.3067
3 H :s -0.0001 -0.0001 -0.0028 0.1303 -0.1150 0.2498 -1.7606
4 H :s -0.0000 -0.0004 -0.0007 0.1068 -0.1481 -2.3824 0.8446
5 H :pz 0.0001 0.0002 0.0003 -0.0039 0.0051 -0.0532 -0.0069
6 H :pz -0.0005 -0.0007 -0.0009 -0.0131 0.0102 0.2116 0.0833
7 H :pz -0.0001 0.0001 -0.0008 -0.0106 0.0115 -0.3005 0.1303
10 H :dzz 0.0000 0.0000 0.0001 -0.0017 0.0016 -0.0025 0.0117
11 H :dxx -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167
12 H :dyy -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167
13 H :dzz -0.0001 -0.0000 -0.0003 -0.0038 0.0018 -0.0656 0.1805
14 H :fxxz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017
15 H :fyyz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017
16 H :fzzz 0.0000 0.0001 0.0001 -0.0002 0.0008 -0.0247 0.0046
17 Cl :s -1.0002 0.0001 0.0000 0.0000 -0.0002 0.0003 -0.0025
18 Cl :s -0.0023 1.0040 -0.0016 0.0048 -0.0091 0.0131 -0.0395
19 Cl :s -0.0060 0.0126 0.0079 -0.9221 -0.3068 0.2761 0.0409
20 Cl :s -0.0012 -0.0095 0.0007 -0.0225 0.0312 -0.1957 0.8392
21 Cl :s 0.0037 0.0170 -0.0000 0.0432 -0.0180 -0.5790 -0.6083
22 Cl :s 0.0015 -0.0010 -0.0018 0.0428 -0.1923 3.1633 -1.7589
23 Cl :pz 0.0029 0.0047 -0.9889 -0.0084 0.0161 0.1494 0.3722
24 Cl :pz 0.0097 0.0264 0.0355 0.0857 -0.7447 0.1911 1.2861
25 Cl :pz -0.0057 -0.0173 -0.0224 0.0038 -0.0130 -0.6612 -2.1843
26 Cl :pz -0.0058 -0.0153 -0.0250 -0.0124 0.0222 0.8541 4.6404
27 Cl :pz -0.0022 -0.0061 -0.0075 -0.0177 0.0641 -1.2670 -1.8823
28 Cl :dxx 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548
29 Cl :dyy 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548
30 Cl :dzz 0.0006 -0.0006 0.0008 -0.0088 0.0266 -0.0235 -0.0400
31 Cl :dxx 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825
32 Cl :dyy 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825
33 Cl :dzz -0.0001 -0.0040 -0.0044 0.0017 -0.0150 0.0108 0.1513
34 Cl :dxx 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726
35 Cl :dyy 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726
36 Cl :dzz 0.0001 -0.0011 0.0003 -0.0087 0.0387 -0.1395 0.2682
37 Cl :fxxz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260
38 Cl :fyyz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260
40 Cl :fxxz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819
41 Cl :fyyz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819
42 Cl :fzzz 0.0001 0.0003 0.0009 0.0017 -0.0039 -0.1620 -0.5470
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124
44 Cl :g500 0.0000 -0.0013 -0.0002 0.0009 -0.0041 0.0032 0.0247
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124
48 Cl :g500 0.0000 0.0000 0.0004 -0.0018 0.0049 -0.0048 -0.0150
Orbital 8 9 10 11 12 13 14
1 H :s 0.1605 0.2756 0.0000 -0.5308 0.2988 -1.2042 -1.7480
2 H :s -0.0804 -0.0795 -0.0000 -0.2723 0.1509 -0.8278 -1.4180
3 H :s -0.0245 -0.6697 -0.0000 2.6181 3.7919 -7.1247 6.7778
4 H :s 0.6462 -3.6766 -0.0000 -0.3955 -0.5408 -2.4524 0.8868
5 H :pz -0.0578 -0.1660 0.0000 -0.4996 -0.0421 -0.0481 0.4692
6 H :pz 0.1963 0.5902 -0.0000 1.7678 0.2220 -0.1033 -1.9153
7 H :pz -0.4363 -1.0527 -0.0000 -1.2120 1.8929 -5.5612 2.2136
8 H :dxx -0.0027 -0.0053 0.0000 -0.0075 0.0040 -0.0164 -0.0134
9 H :dyy -0.0027 -0.0053 -0.0000 -0.0075 0.0040 -0.0164 -0.0134
10 H :dzz -0.0026 0.0058 -0.0000 -0.0151 -0.0004 0.0055 -0.0447
11 H :dxx -0.0353 -0.0216 -0.0023 -0.1204 0.0152 -0.1230 -0.4841
12 H :dyy -0.0353 -0.0216 0.0023 -0.1204 0.0152 -0.1230 -0.4841
13 H :dzz -0.0497 -0.0439 -0.0000 -0.2144 0.1697 -0.6614 -0.5068
14 H :fxxz -0.0212 -0.0655 0.0005 -0.1791 -0.0137 -0.0295 0.1743
15 H :fyyz -0.0212 -0.0655 -0.0005 -0.1791 -0.0137 -0.0295 0.1743
16 H :fzzz -0.0223 -0.0621 0.0000 -0.1971 -0.0051 -0.0565 0.1628
17 Cl :s -0.0125 0.0067 0.0000 -0.0037 0.0280 0.0135 -0.0049
18 Cl :s -0.2132 0.1124 0.0000 -0.0667 0.5331 0.2719 -0.0933
19 Cl :s -0.3753 0.0349 0.0000 -0.2330 1.9916 1.1147 -0.3188
20 Cl :s 4.1999 -2.9734 -0.0000 1.8279 -10.2523 -7.2898 2.6163
21 Cl :s -1.4210 -0.2651 0.0000 -0.9189 9.5279 10.3885 -3.6465
22 Cl :s -11.8460 13.5428 0.0000 -4.1580 14.2885 14.5405 -5.3059
23 Cl :pz 0.1625 0.6817 -0.0000 -0.2453 -0.2201 -0.1163 -0.9693
24 Cl :pz 0.9145 2.8718 -0.0000 -0.7729 -0.3626 -0.8278 -3.0393
25 Cl :pz -0.9320 -3.2192 0.0000 1.7131 2.0749 0.4991 6.0286
26 Cl :pz 1.6809 5.2342 -0.0000 -4.0135 -3.0241 -5.9286 -11.1689
27 Cl :pz -0.2323 -3.9184 0.0000 1.3971 0.7372 -2.1143 2.6842
28 Cl :dxx 0.1022 -0.0779 -0.0681 0.0924 -0.2814 -0.1360 0.0891
29 Cl :dyy 0.1022 -0.0779 0.0681 0.0924 -0.2814 -0.1360 0.0891
30 Cl :dzz 0.1557 -0.0645 0.0000 -0.0832 -0.2443 -0.1316 -0.0067
31 Cl :dxx 0.5729 -0.4171 -0.0525 0.2239 -1.3603 -1.0466 0.2842
32 Cl :dyy 0.5729 -0.4171 0.0525 0.2239 -1.3603 -1.0466 0.2842
33 Cl :dzz 0.5422 -0.3839 -0.0000 0.3853 -1.4768 -0.8595 0.5226
34 Cl :dxx 1.9478 -1.8871 -0.4868 1.0608 -3.4245 -2.6930 0.7238
35 Cl :dyy 1.9478 -1.8871 0.4868 1.0608 -3.4245 -2.6930 0.7238
36 Cl :dzz 2.2254 -1.2394 0.0000 0.1396 -4.7251 0.5114 0.6299
37 Cl :fxxz -0.0092 -0.0219 -0.0004 0.0225 0.0315 0.0003 0.0557
38 Cl :fyyz -0.0092 -0.0219 0.0004 0.0225 0.0315 0.0003 0.0557
39 Cl :fzzz -0.0090 -0.0095 -0.0000 -0.0047 0.0273 -0.0195 0.0348
40 Cl :fxxz -0.2343 -0.7068 0.0068 0.4560 0.5859 0.2433 1.5903
41 Cl :fyyz -0.2343 -0.7068 -0.0068 0.4560 0.5859 0.2433 1.5903
42 Cl :fzzz -0.2726 -0.7898 0.0000 0.4837 0.7751 -0.2266 1.5988
43 Cl :g500 0.0303 -0.0183 0.0084 0.0146 -0.0800 -0.0358 0.0302
44 Cl :g500 0.0605 -0.0366 -0.0000 0.0292 -0.1600 -0.0717 0.0604
45 Cl :g500 0.0655 -0.0486 0.0068 0.0182 -0.1372 -0.0988 0.0153
46 Cl :g500 0.0303 -0.0183 -0.0084 0.0146 -0.0800 -0.0358 0.0302
47 Cl :g500 0.0655 -0.0486 -0.0068 0.0182 -0.1372 -0.0988 0.0153
48 Cl :g500 0.0395 -0.0255 0.0000 0.0084 -0.0747 -0.0061 0.0065
Orbital 15
11 H :dxx -0.0141
12 H :dyy 0.0141
28 Cl :dxx -0.4612
29 Cl :dyy 0.4612
31 Cl :dxx 0.8056
32 Cl :dyy -0.8056
34 Cl :dxx 0.5143
35 Cl :dyy -0.5143
40 Cl :fxxz 0.0224
41 Cl :fyyz -0.0224
43 Cl :g500 -0.1497
45 Cl :g500 -0.1503
46 Cl :g500 0.1497
47 Cl :g500 0.1503
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276
2 H :px 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578
3 H :px 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086
4 H :dxz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182
5 H :dxz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059
6 H :fxxx 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
7 H :fxyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
8 H :fxzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884
9 Cl :px 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315
10 Cl :px -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760
11 Cl :px 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267
12 Cl :px 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272
13 Cl :px 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128
14 Cl :dxz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372
15 Cl :dxz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936
16 Cl :dxz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263
17 Cl :fxxx 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
18 Cl :fxyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
19 Cl :fxzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093
20 Cl :fxxx 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
21 Cl :fxyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
22 Cl :fxzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924
23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.5189 2.1963 -0.3472 -0.3466
2 H :px 0.0000 1.9926 -8.4032 1.3437 1.4529
3 H :px -0.0000 -1.7946 1.5099 -0.3718 1.6207
4 H :dxz -0.0000 0.0192 -0.0265 0.0027 -0.1701
5 H :dxz 0.0000 -0.3154 0.1118 -0.0292 2.0255
6 H :fxxx -0.0005 -0.1952 0.8310 -0.1283 -0.1233
7 H :fxyy 0.0016 -0.1952 0.8310 -0.1283 -0.1233
8 H :fxzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940
9 Cl :px -0.0000 0.2498 0.2510 0.9828 0.1688
10 Cl :px -0.0000 0.7573 1.0121 4.5790 0.5279
11 Cl :px 0.0000 -0.9299 -1.8034 -11.3622 -1.0171
12 Cl :px 0.0000 1.2895 4.0450 30.8458 1.1460
13 Cl :px 0.0000 0.0818 -0.7203 -2.6534 -0.3696
14 Cl :dxz -0.0000 0.4434 -0.2959 0.0686 0.4457
15 Cl :dxz 0.0000 -0.6622 0.4331 -0.1138 -0.6919
16 Cl :dxz -0.0000 -1.3943 0.0985 -0.1106 1.2370
17 Cl :fxxx 0.0217 0.0141 -0.0098 -0.1860 -0.0242
18 Cl :fxyy -0.0650 0.0141 -0.0098 -0.1860 -0.0242
19 Cl :fxzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727
20 Cl :fxxx -0.2167 -0.3189 -0.6620 -4.1927 -0.1437
21 Cl :fxyy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437
22 Cl :fxzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211
23 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166
24 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166
25 Cl :g500 -0.0000 0.1083 -0.0739 0.0152 0.1604
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276
2 H :py 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578
3 H :py 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086
4 H :dyz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182
5 H :dyz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059
6 H :fxxy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
7 H :fyyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
8 H :fyzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884
9 Cl :py 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315
10 Cl :py -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760
11 Cl :py 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267
12 Cl :py 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272
13 Cl :py 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128
14 Cl :dyz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372
15 Cl :dyz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936
16 Cl :dyz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263
17 Cl :fxxy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
18 Cl :fyyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
19 Cl :fyzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093
20 Cl :fxxy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
21 Cl :fyyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
22 Cl :fyzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924
23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.5189 2.1963 -0.3472 -0.3466
2 H :py 0.0000 1.9926 -8.4032 1.3437 1.4529
3 H :py -0.0000 -1.7946 1.5099 -0.3718 1.6207
4 H :dyz 0.0000 0.0192 -0.0265 0.0027 -0.1701
5 H :dyz 0.0000 -0.3154 0.1118 -0.0292 2.0255
6 H :fxxy 0.0016 -0.1952 0.8310 -0.1283 -0.1233
7 H :fyyy -0.0005 -0.1952 0.8310 -0.1283 -0.1233
8 H :fyzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940
9 Cl :py -0.0000 0.2498 0.2510 0.9828 0.1688
10 Cl :py -0.0000 0.7573 1.0121 4.5790 0.5279
11 Cl :py 0.0000 -0.9299 -1.8034 -11.3622 -1.0171
12 Cl :py 0.0000 1.2895 4.0450 30.8458 1.1460
13 Cl :py 0.0000 0.0818 -0.7203 -2.6534 -0.3696
14 Cl :dyz -0.0000 0.4434 -0.2959 0.0686 0.4457
15 Cl :dyz 0.0000 -0.6622 0.4331 -0.1138 -0.6919
16 Cl :dyz 0.0000 -1.3943 0.0985 -0.1106 1.2370
17 Cl :fxxy -0.0650 0.0141 -0.0098 -0.1860 -0.0242
18 Cl :fyyy 0.0217 0.0141 -0.0098 -0.1860 -0.0242
19 Cl :fyzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727
20 Cl :fxxy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437
21 Cl :fyyy -0.2167 -0.3189 -0.6620 -4.1927 -0.1437
22 Cl :fyzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211
23 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166
24 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166
25 Cl :g500 0.0000 0.1083 -0.0739 0.0152 0.1604
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0001 0.0026 0.0325 -0.1422 -0.0000 0.0137 0.0539
2 H :dxy 0.0045 -0.0281 -0.2055 1.1787 0.0000 -0.0400 -0.3315
3 H :fxyz -0.0010 -0.0028 0.0202 -0.0031 0.0000 0.0342 0.1436
4 Cl :dxy 0.1362 -0.9225 0.0544 -0.0215 0.0000 -0.3843 0.0005
5 Cl :dxy 0.1051 1.6113 -0.0770 0.0370 -0.0000 -2.4565 0.2810
6 Cl :dxy 0.9736 1.0286 0.0058 -0.2831 0.0000 -0.6021 0.1313
7 Cl :fxyz 0.0009 0.0007 -0.0952 -0.0432 0.0000 -0.0507 -0.5390
8 Cl :fxyz -0.0135 0.0448 0.9647 0.6490 -0.0000 0.0195 0.1832
9 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 -0.2887 0.4205 -0.1407
10 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 0.2887 0.4205 -0.1407
11 Cl :g500 -0.0136 -0.3006 0.0141 0.0323 0.0000 0.4571 0.5217
Orbital 8 9 10
1 H :dxy 0.0096 0.1226 -1.2437
2 H :dxy -0.3312 0.2677 0.7644
3 H :fxyz -0.0231 1.0935 0.1958
4 Cl :dxy 0.0072 0.0138 -0.3291
5 Cl :dxy -0.0852 0.1800 1.1441
6 Cl :dxy 0.0686 -0.0142 -0.1395
7 Cl :fxyz 1.1450 0.1556 -0.0456
8 Cl :fxyz -0.7745 0.2320 0.2142
9 Cl :g500 -0.0446 0.0118 -0.1055
10 Cl :g500 -0.0446 0.0118 -0.1055
11 Cl :g500 0.3480 -0.3924 -0.1901
Total CPU time used in SIRIUS : 1.41 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Wed Jan 22 19:14:36 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.4671133500115161
Iter. 1: Coupled cluster CC2 energy : -460.4670758830371255
Iter. 2: Coupled cluster CC2 energy : -460.4683177363601203
Iter. 3: Coupled cluster CC2 energy : -460.4684096361011143
Iter. 4: Coupled cluster CC2 energy : -460.4683661858106234
Iter. 5: Coupled cluster CC2 energy : -460.4683685243801392
Iter. 6: Coupled cluster CC2 energy : -460.4683697216887595
Iter. 7: Coupled cluster CC2 energy : -460.4683694165757970
Iter. 8: Coupled cluster CC2 energy : -460.4683693600409811
Iter. 9: Coupled cluster CC2 energy : -460.4683693755345075
Iter. 10: Coupled cluster CC2 energy : -460.4683693778448514
CC2 energy converged to within 0.10D-07 is -460.468369377845
Final 2-norm of the CC vector function: 1.08406474D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1114531371
Total MP2 energy: -460.4671133500
Total CC2 energy: -460.4683693778
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4645808077 12.6418868543
2 0.5129410480 13.9578359339
3 0.5569271720 15.1547592534
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.003788570166932
@@ 1 2 -459.955428329854328
@@ 1 3 -459.911442205876256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8293 %
Double Excitation Contribution : 3.1707 %
||T1||/||T2|| : 5.5262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.909969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.037449 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041524 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.038286 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.036826 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.038286 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.036826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4232 %
Double Excitation Contribution : 2.5768 %
||T1||/||T2|| : 6.1488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.688926 |
| 3 3 | 1 2 | 285 | | -0.688926 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047624 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3201 %
Double Excitation Contribution : 2.6799 %
||T1||/||T2|| : 6.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.685918 |
| 3 3 | 2 2 | 286 | | -0.685918 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.011893 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.010444 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.011069 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015085 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.015474 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009026 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008756 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.014953 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011137 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.006949 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.015313 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.012764 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009317 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.008082 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.011893 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.010444 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.011069 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015085 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.015474 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009026 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008756 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014953 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011137 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.006949 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.015313 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.012764 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009317 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.008082 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.008040 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.027559 |
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.008402 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012983 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.011513 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020662 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.016945 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.011252 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.017301 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.007413 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009237 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019101 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019101 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009704 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009704 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.008040 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.027559 |
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.008402 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012983 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.011513 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020662 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.016945 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.011252 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.017301 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.007413 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009237 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008694 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025733 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.006613 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.009953 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.008609 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011802 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.007072 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.016840 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.009836 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.009994 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.007137 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008140 |
| 1 2 2 1 | 9 2 2 5 | 167 94 | 61233 | -0.007055 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.027902 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.012446 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.009148 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.015841 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.008565 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.007825 |
| 1 1 2 2 | 9 3 2 2 | 167 161 | 61300 | -0.006855 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.006604 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.010858 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017370 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.017845 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008694 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025733 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.006613 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.009953 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.027902 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.012446 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.009148 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.015841 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.008609 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011802 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.007072 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.016840 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.009836 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.009994 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.007137 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008140 |
| 1 3 3 1 | 9 2 2 5 | 189 94 | 90114 | 0.007055 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.017845 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.008565 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.007825 |
| 1 1 3 3 | 9 3 2 2 | 189 183 | 90203 | 0.006855 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.006604 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.010858 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017370 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.014750 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.007842 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009066 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.014750 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.007842 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009066 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.012216 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.008722 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.008722 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.012216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.006548
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3853123101 10.4848813119
2 0.4794690086 13.0470154109
3 0.4997264578 13.5982486419
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.083057067709262
@@ 1 2 -459.988900369205055
@@ 1 3 -459.968642920089849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3084 %
Double Excitation Contribution (+/-): 0.1972 % / 0.4945 %
||T1||/||T2|| : 11.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.829022 |
| 1 1 | 2 5 | 174 | | 0.329095 |
| 1 1 | 3 5 | 175 | | -0.274164 |
| 1 1 | 4 5 | 176 | | -0.316541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004725 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.012008 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006450 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.013653 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.012935 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009739 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.006912 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007439 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007119 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004125 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.004891 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.004356 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004022 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.003927 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.003465 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004590 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004772 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005046 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.004623 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004453 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005050 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006854 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006691 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.004173 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.003447 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.008516 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004220 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.004511 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003779 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.005174 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007822 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.003524 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.005464 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009485 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015715 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003516 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005369 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004070 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.006824 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003562 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005947 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004494 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.005215 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.012690 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.013808 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.004974 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.003761 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006270 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.006669 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.003726 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004621 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003830 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003714 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005262 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008402 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006640 |
| 2 1 2 1 | 1 8 2 5 | 239 180 | (-) 28621 | 0.003351 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003452 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003852 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009485 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015715 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003516 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005369 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004070 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.006824 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003562 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005947 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004494 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.005215 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.012690 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.013808 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.004974 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.003761 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006270 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.006669 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.003726 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004621 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003830 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003714 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005262 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008402 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006640 |
| 3 1 3 1 | 1 8 2 5 | 285 180 | (-) 40650 | 0.003351 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003452 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003852 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004190 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005835 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.003414 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003714 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004215 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.003702 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006034 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004215 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005262 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006034 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005736 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005736 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004190 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004215 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005262 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006034 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005835 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.003414 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003714 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004215 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.003702 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006034 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005736 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.003327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.2663 % / 0.4078 %
||T1||/||T2|| : 12.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670006 |
| 3 3 | 1 2 | 285 | | 0.670006 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1653 %
Double Excitation Contribution (+/-): 0.2181 % / 0.6166 %
||T1||/||T2|| : 10.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.682325 |
| 3 3 | 1 2 | 285 | | 0.682325 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018272
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3015160965 8.2046703485
2 0.4293874750 11.6842275578
3 0.4767379440 12.9726993611
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.166853281303077
@@ 2 2 -460.038981902823252
@@ 2 3 -459.991631433866871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6221 %
Double Excitation Contribution : 3.3779 %
||T1||/||T2|| : 5.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.915547 |
| 1 2 | 2 2 | 160 | | 0.217679 |
| 1 2 | 4 2 | 162 | | -0.232788 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.047823 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.038236 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.037461 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.053573 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.043347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6945 %
Double Excitation Contribution : 3.3055 %
||T1||/||T2|| : 5.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.270416 |
| 1 2 | 2 2 | 160 | | -0.632873 |
| 1 2 | 3 2 | 161 | | 0.679917 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.049196 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.036733 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7502 %
Double Excitation Contribution : 3.2498 %
||T1||/||T2|| : 5.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.703582 |
| 1 2 | 3 2 | 161 | | 0.675823 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041584 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.054936 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.038070 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.048644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036055
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2799245608 7.6171347733
2 0.4065876743 11.0638134193
3 0.4681957771 12.7402551759
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.188444817062475
@@ 2 2 -460.061781703585950
@@ 2 3 -460.000173600752248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0750 %
Double Excitation Contribution (+/-): 0.2298 % / 0.6952 %
||T1||/||T2|| : 10.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.889861 |
| 1 2 | 2 2 | 160 | | 0.284620 |
| 1 2 | 4 2 | 162 | | -0.272865 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.020447 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025652 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0869 %
Double Excitation Contribution (+/-): 0.2533 % / 0.6598 %
||T1||/||T2|| : 10.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.339188 |
| 1 2 | 2 2 | 160 | | -0.575259 |
| 1 2 | 3 2 | 161 | | 0.711992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004072 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.005929 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004268 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.005333 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004988 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004441 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007676 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005343 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.009313 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004008 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004988 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004713 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.003942 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011712 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011585 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008578 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004599 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.009377 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006368 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.005950 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007952 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012889 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005774 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.007340 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004864 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006725 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015906 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.006096 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012504 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004476 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005488 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.006330 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005661 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004675 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013553 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.005639 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.007355 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (+) 49557 | -0.003863 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009041 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008774 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006656 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005355 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007350 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004990 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006439 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004116 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004534 |
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | 0.004267 |
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.004103 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.005999 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.004976 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005434 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004924 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005718 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016202 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006286 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007539 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.013060 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015690 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005757 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006458 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006772 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006728 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010633 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.011128 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004475 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011705 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010565 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005303 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.005352 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.009893 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004406 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007601 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004601 |
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.004008 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007477 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015389 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005962 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008137 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.006453 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005330 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009487 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006395 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.011869 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004151 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.004765 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005553 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004308 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.005073 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004390 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004430 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005477 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013277 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006514 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006147 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004789 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.004011 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.006453 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005330 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009487 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006395 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.011869 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.004765 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004924 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005718 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007350 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006069 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004601 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004151 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006723 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003948 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007437 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.005265 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.006381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.003822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9935 %
Double Excitation Contribution (+/-): 0.2766 % / 0.7299 %
||T1||/||T2|| : 9.9175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.736037 |
| 1 2 | 3 2 | 161 | | 0.648116 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.021331 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.026440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020065
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3015160965 8.2046703485
2 0.4293874750 11.6842275578
3 0.4767379440 12.9726993611
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.166853281303133
@@ 3 2 -460.038981902823252
@@ 3 3 -459.991631433866928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6221 %
Double Excitation Contribution : 3.3779 %
||T1||/||T2|| : 5.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.915547 |
| 1 3 | 2 2 | 182 | | 0.217679 |
| 1 3 | 4 2 | 184 | | -0.232788 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.053573 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.047823 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.038236 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.037461 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.043347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6945 %
Double Excitation Contribution : 3.3055 %
||T1||/||T2|| : 5.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.270416 |
| 1 3 | 2 2 | 182 | | -0.632873 |
| 1 3 | 3 2 | 183 | | 0.679917 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.036733 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042230 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.049196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7502 %
Double Excitation Contribution : 3.2498 %
||T1||/||T2|| : 5.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.703582 |
| 1 3 | 3 2 | 183 | | 0.675823 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041584 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.048644 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.038070 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.054936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036055
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2799245608 7.6171347733
2 0.4065876743 11.0638134193
3 0.4681957771 12.7402551759
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.188444817062475
@@ 3 2 -460.061781703586007
@@ 3 3 -460.000173600752248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0750 %
Double Excitation Contribution (+/-): 0.2298 % / 0.6952 %
||T1||/||T2|| : 10.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.889861 |
| 1 3 | 2 2 | 182 | | 0.284620 |
| 1 3 | 4 2 | 184 | | -0.272865 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025652 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.020447 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0869 %
Double Excitation Contribution (+/-): 0.2533 % / 0.6598 %
||T1||/||T2|| : 10.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.339188 |
| 1 3 | 2 2 | 182 | | -0.575259 |
| 1 3 | 3 2 | 183 | | 0.711992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004072 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.005929 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.006453 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005330 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009487 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006395 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.011869 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.004765 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004924 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005718 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004268 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004988 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.005333 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004441 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007676 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005343 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.009313 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004008 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004988 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006069 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004713 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.003942 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016202 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006286 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007539 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012889 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.007340 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006725 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013277 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006514 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006147 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.009893 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004406 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007601 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004601 |
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.004008 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015906 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.006096 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012504 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004476 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005488 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.006330 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005661 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004675 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (+) 56311 | -0.003863 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.004765 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004789 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004990 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006439 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004116 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.004011 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004390 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011712 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011585 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008578 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004599 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005355 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.005999 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.004976 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005434 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015690 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006458 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006728 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.009377 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006368 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.005950 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010633 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.011128 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004475 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011705 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010565 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005303 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.005352 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015389 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008137 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013553 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.005639 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.007355 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009041 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008774 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006656 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.006453 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005330 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009487 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006395 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.011869 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004151 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004534 |
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | 0.004267 |
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.004103 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004308 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.005073 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005477 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004924 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005718 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004601 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004151 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.013060 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007952 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007477 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003948 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007350 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007437 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005553 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.005265 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006723 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007350 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.006381 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005757 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005774 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004430 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006772 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004864 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.003822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9935 %
Double Excitation Contribution (+/-): 0.2766 % / 0.7299 %
||T1||/||T2|| : 9.9175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.736037 |
| 1 3 | 3 2 | 183 | | 0.648116 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.021331 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.026440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020065
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5129410108 13.9578349228
2 0.5160693257 14.0429607008
3 0.5536134783 15.0645890631
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.955428367012246
@@ 4 2 -459.952300052136991
@@ 4 3 -459.914755899497663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9181 %
Double Excitation Contribution : 3.0819 %
||T1||/||T2|| : 5.6078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687143 |
| 3 2 | 1 2 | 79 | | 0.687133 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050581 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044419 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044419 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0737 %
Double Excitation Contribution : 2.9263 %
||T1||/||T2|| : 5.7596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.683710 |
| 3 2 | 1 2 | 79 | | -0.683710 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041800 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041800 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041800 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2812 %
Double Excitation Contribution : 2.7188 %
||T1||/||T2|| : 5.9817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.681056 |
| 3 2 | 2 2 | 80 | | 0.681048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007979 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007979 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010385 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009112 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010385 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009112 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008370 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011839 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.006848 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027869 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.009852 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012452 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027869 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012452 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.007162 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.009154 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | -0.006942 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015687 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.009154 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015687 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027870 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.009154 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012453 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015687 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008370 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011839 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.007162 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.006848 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027870 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.009154 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.009852 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | 0.006942 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012453 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015687 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009116 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.007777 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.006742 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010765 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007306 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007306 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.009116 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009117 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.007777 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.007777 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.009116 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.007777 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.006742 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010765 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007306 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.006742 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.006742 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010765 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010765 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007306 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008986 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.014392 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014532 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.014764 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009181 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.007885 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008986 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.015003 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.008804 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010784 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012380 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.007077 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014103 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009344 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.007528 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.006711 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012141 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010354 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014638 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007797 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008502 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.027446 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009778 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.008270 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013596 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012141 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008148 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008863 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.006960 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014638 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007796 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008986 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008502 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011608 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.010292 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.010788 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014638 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007797 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.018336 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009778 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011640 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012141 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009264 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.007801 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012141 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008501 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008501 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.014392 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014532 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.014764 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009181 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.007885 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008986 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.008270 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013597 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012142 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008148 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.015003 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.008804 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010784 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012380 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009264 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.007801 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012142 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012141 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010355 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.018336 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009777 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008863 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.006961 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011609 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.010292 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.010788 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014638 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007797 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011640 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012142 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.027447 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009777 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.007077 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014103 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009344 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.007528 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.006711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.006596
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4997259887 13.5982358770
2 0.5172741344 14.0757452128
3 0.5297848811 14.4161799486
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.968643389190106
@@ 4 2 -459.951095243452130
@@ 4 3 -459.938584496730243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1653 %
Double Excitation Contribution (+/-): 0.2181 % / 0.6166 %
||T1||/||T2|| : 10.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682323 |
| 3 2 | 1 2 | 79 | | 0.682323 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019285 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0385 %
Double Excitation Contribution (+/-): 0.2288 % / 0.7327 %
||T1||/||T2|| : 10.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.691513 |
| 3 2 | 1 2 | 79 | | 0.691520 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024291 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2943 %
Double Excitation Contribution (+/-): 0.1755 % / 0.5302 %
||T1||/||T2|| : 11.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.676308 |
| 3 2 | 2 2 | 80 | | 0.676307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003805 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003482 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003804 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005058 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004411 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003483 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005058 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004410 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003980 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008088 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004792 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005513 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012925 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006024 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003761 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004576 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004026 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007112 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005513 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012925 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004025 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006024 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007112 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003980 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008088 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003761 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004576 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004792 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004799 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003425 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004627 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003425 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.004948 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003915 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.003423 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004469 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.004947 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004512 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003915 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.003424 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.003459 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.005300 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003597 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004627 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.003459 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.005907 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.005300 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004036 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003597 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004799 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.008066 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006601 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004171 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006540 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006890 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007194 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006908 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003858 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004475 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003905 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.003821 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004406 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004050 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006928 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004102 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004309 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004934 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003630 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005731 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003538 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005328 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004479 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.003770 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004713 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.013167 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | -0.003834 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006119 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004245 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004040 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004443 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003425 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004245 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006962 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005533 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004979 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005137 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006238 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007185 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003849 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008848 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.003988 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003961 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.004114 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005625 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.005980 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004171 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004249 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004719 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.008065 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006601 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004170 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006541 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006889 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007193 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006908 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003859 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004475 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003905 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.003821 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004406 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006119 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004245 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004050 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006929 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004103 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004309 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004934 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003630 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005731 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004172 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.003770 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006962 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008847 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.003988 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004040 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004444 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003424 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005533 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004979 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005137 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006238 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007185 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003849 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005625 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.005980 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.013166 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | -0.003833 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003537 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003961 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005329 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.004114 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4683693778448514
Iter. 1: Coupled cluster CCSD energy : -460.4775674858834122
Iter. 2: Coupled cluster CCSD energy : -460.4822585491771179
Iter. 3: Coupled cluster CCSD energy : -460.4822351123268049
Iter. 4: Coupled cluster CCSD energy : -460.4822117920010669
Iter. 5: Coupled cluster CCSD energy : -460.4822228117035365
Iter. 6: Coupled cluster CCSD energy : -460.4822228042502275
CCSD energy converged to within 0.10D-07 is -460.482222804250
Final 2-norm of the CC vector function: 6.54221515D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.4683693778
Total CCSD energy: -460.4822228043
+--------------------------------------------+
! 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: 108415
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 0.4615925981 12.5605735356
2 0.5098407780 13.8734732966
3 0.5521903374 15.0258634291
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.020630206140822
@@ 1 2 -459.972382026230150
@@ 1 3 -459.930032466810360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6319 %
Double Excitation Contribution : 4.3681 %
||T1||/||T2|| : 4.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.898295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.043586 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051247 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.043859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5455 %
Double Excitation Contribution : 3.4545 %
||T1||/||T2|| : 5.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.684540 |
| 3 3 | 1 2 | 285 | | -0.684540 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052654 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2566 %
Double Excitation Contribution : 3.7434 %
||T1||/||T2|| : 5.0708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.680898 |
| 3 3 | 2 2 | 286 | | -0.680898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.015258 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013015 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.013963 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.016305 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016234 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.010062 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009038 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.014681 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.010791 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.016771 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013933 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.007893 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009692 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.010246 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.015258 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013015 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.013963 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.016305 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016234 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.010062 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009038 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014681 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.010791 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.016771 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013933 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.007893 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009692 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.010246 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.009663 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.032656 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013230 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010944 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.021815 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.019608 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.013609 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020930 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008536 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009866 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020313 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020313 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009747 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009747 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.009663 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.032656 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013230 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010944 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.021815 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.019608 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.013609 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020930 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008536 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009866 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008769 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031012 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009139 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012765 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008863 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009387 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.012140 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.014507 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.010243 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018441 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.012581 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012401 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008990 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.032159 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.015990 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010583 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019004 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011178 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.013234 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.009953 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.009287 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.008898 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.011701 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.020954 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021005 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008769 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031012 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009139 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012765 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008863 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009387 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.032159 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.015990 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010583 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019004 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.012140 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.014507 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.010243 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018441 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.012581 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012401 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008990 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021005 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011178 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.013234 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.009953 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.009287 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.008898 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.011701 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.020954 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020778 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011933 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.008204 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012706 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020778 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011933 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.008204 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012706 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016560 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008588 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008588 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012003 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012003 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.007739
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.3820070290 10.3949400364
2 0.4776793597 12.9983165863
3 0.4973606167 13.5338708326
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.100215775273000
@@ 1 2 -460.004543444538399
@@ 1 3 -459.984862187526687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0837 %
Double Excitation Contribution (+/-): 0.1967 % / 0.7196 %
||T1||/||T2|| : 10.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.824963 |
| 1 1 | 2 5 | 174 | | 0.331792 |
| 1 1 | 3 5 | 175 | | -0.276797 |
| 1 1 | 4 5 | 176 | | -0.319691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004698 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.013137 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005650 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015667 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.015372 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.008982 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.009054 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.008935 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004178 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006898 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004738 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004367 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.006465 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006164 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004370 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004697 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.003846 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.005519 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004216 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005232 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.006565 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007262 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005538 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004836 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005634 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007758 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006284 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006106 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010055 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005408 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005818 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004587 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006090 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009489 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004197 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006350 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008256 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016746 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006652 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004288 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008467 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007356 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005422 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006540 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013199 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.014586 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.007763 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.003912 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006175 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.006907 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004115 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004629 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005260 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005563 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008311 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006803 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003945 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008256 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016746 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006652 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004288 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008467 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007356 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005422 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006540 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013199 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.014586 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.007763 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.003912 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006175 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.006907 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004115 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004629 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005260 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005563 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008311 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006803 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003945 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004684 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008076 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005312 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005018 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004069 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.003939 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004545 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.005984 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006735 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004482 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004545 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005563 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006735 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008009 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004494 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004998 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008009 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.004998 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004684 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004545 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005563 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006735 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008076 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005312 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005018 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004069 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.003939 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004545 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.005984 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006735 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004482 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008009 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.004998 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008009 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004494 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.003829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1737 %
Double Excitation Contribution (+/-): 0.2896 % / 0.5367 %
||T1||/||T2|| : 10.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.662316 |
| 3 3 | 1 2 | 285 | | 0.662316 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.030471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.1991 % / 0.8176 %
||T1||/||T2|| : 9.8670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.678126 |
| 3 3 | 1 2 | 285 | | 0.678126 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.037987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.2988472525 8.1320474081
2 0.4267411980 11.6122186975
3 0.4749016880 12.9227322935
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.183375551740482
@@ 2 2 -460.055481606233172
@@ 2 3 -460.007321116274568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3812 %
Double Excitation Contribution : 4.6188 %
||T1||/||T2|| : 4.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.902282 |
| 1 2 | 2 2 | 160 | | 0.230788 |
| 1 2 | 4 2 | 162 | | -0.239283 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.044438 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.057685 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.046017 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.055697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7370 %
Double Excitation Contribution : 4.2630 %
||T1||/||T2|| : 4.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.287931 |
| 1 2 | 2 2 | 160 | | -0.608254 |
| 1 2 | 3 2 | 161 | | 0.687916 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057247 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.043249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9554 %
Double Excitation Contribution : 4.0446 %
||T1||/||T2|| : 4.8708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.712680 |
| 1 2 | 3 2 | 161 | | 0.658339 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041380 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058682 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.052432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040222
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.2778367407 7.5603222987
2 0.4045934530 11.0095478990
3 0.4666875851 12.6992151830
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.204386063556854
@@ 2 2 -460.077629351230541
@@ 2 3 -460.015535219194192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8384 %
Double Excitation Contribution (+/-): 0.1993 % / 0.9623 %
||T1||/||T2|| : 9.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.882337 |
| 1 2 | 2 2 | 160 | | 0.293968 |
| 1 2 | 4 2 | 162 | | -0.278156 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024607 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.027386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.2267 % / 0.8535 %
||T1||/||T2|| : 9.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.348731 |
| 1 2 | 2 2 | 160 | | -0.558434 |
| 1 2 | 3 2 | 161 | | 0.719721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005322 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007009 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | -0.004186 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004324 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.005967 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004883 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008763 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.004842 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.010620 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005047 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006347 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005243 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.004273 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009463 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011956 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007937 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004697 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.011654 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006073 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.007762 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004638 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006067 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012163 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005266 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.006797 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006732 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004160 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015051 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007774 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.011070 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004973 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004966 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007400 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007894 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004977 |
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004805 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004646 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016085 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007044 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008395 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005217 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004701 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008283 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007552 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007134 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005870 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008230 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004384 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006954 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004481 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004459 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.005822 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005228 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005426 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006290 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007614 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004707 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016039 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005173 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008310 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012193 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015678 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004611 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005972 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006516 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007131 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.008525 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.013017 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.006005 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011594 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012760 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005421 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007395 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.012451 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004292 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009854 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006636 |
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.004792 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004445 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006747 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017134 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005378 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009003 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005217 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.006686 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005018 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010686 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006013 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013748 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005600 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005794 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005250 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004406 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004537 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004463 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004370 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005529 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013813 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006052 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006522 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004160 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004718 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.005513 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004311 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.006686 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005018 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010686 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006013 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013748 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005794 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006290 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007614 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008230 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007001 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.004196 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | 0.004198 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004638 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006636 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005600 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004445 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007364 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004678 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004160 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005217 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008495 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.005557 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.004158 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.007077 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004160 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.004157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8361 %
Double Excitation Contribution (+/-): 0.2435 % / 0.9204 %
||T1||/||T2|| : 9.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.743852 |
| 1 2 | 3 2 | 161 | | 0.635827 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021577
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.2988472525 8.1320474081
2 0.4267411980 11.6122186975
3 0.4749016880 12.9227322935
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.183375551740312
@@ 3 2 -460.055481606233116
@@ 3 3 -460.007321116274511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3812 %
Double Excitation Contribution : 4.6188 %
||T1||/||T2|| : 4.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.902282 |
| 1 3 | 2 2 | 182 | | 0.230788 |
| 1 3 | 4 2 | 184 | | -0.239283 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.044438 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.055697 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.057685 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.046017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7370 %
Double Excitation Contribution : 4.2630 %
||T1||/||T2|| : 4.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.287931 |
| 1 3 | 2 2 | 182 | | -0.608254 |
| 1 3 | 3 2 | 183 | | 0.687916 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.043249 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9554 %
Double Excitation Contribution : 4.0446 %
||T1||/||T2|| : 4.8708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.712680 |
| 1 3 | 3 2 | 183 | | 0.658339 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041380 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.052432 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.2778367407 7.5603222987
2 0.4045934530 11.0095478990
3 0.4666875851 12.6992151830
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.204386063556683
@@ 3 2 -460.077629351230428
@@ 3 3 -460.015535219194192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8384 %
Double Excitation Contribution (+/-): 0.1993 % / 0.9623 %
||T1||/||T2|| : 9.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.882337 |
| 1 3 | 2 2 | 182 | | 0.293968 |
| 1 3 | 4 2 | 184 | | -0.278156 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.027386 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.2267 % / 0.8535 %
||T1||/||T2|| : 9.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.348731 |
| 1 3 | 2 2 | 182 | | -0.558434 |
| 1 3 | 3 2 | 183 | | 0.719721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005322 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007009 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | -0.004186 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.006686 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005018 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010686 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006013 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013748 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005794 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006290 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007614 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004324 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004883 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.005967 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008763 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.004842 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.010620 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005047 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006347 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007001 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.004196 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | 0.004198 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005243 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.004273 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016039 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005173 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008310 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012163 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.006797 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006732 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004160 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013813 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006052 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006522 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004160 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.012451 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004292 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009854 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006636 |
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.004792 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004445 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015051 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007774 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.011070 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004973 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004966 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007400 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007894 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004977 |
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004805 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004646 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005794 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004718 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004384 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006954 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004481 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.005513 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004311 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004463 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009463 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011956 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007937 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004697 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005870 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004459 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.005822 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005228 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005426 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015678 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005972 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007131 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.011654 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006073 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.007762 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004638 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.008525 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.013017 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.006005 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011594 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012760 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005421 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007395 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017134 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009003 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005217 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016085 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007044 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008395 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005217 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004701 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008283 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007552 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007134 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.006686 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005018 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010686 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006013 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013748 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005600 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004406 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004537 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005529 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006290 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007614 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004707 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004638 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006636 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005600 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004445 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005217 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012193 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006067 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006747 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008230 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008495 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005250 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.005557 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.004158 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007364 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008230 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004160 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.007077 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004611 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005266 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004370 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006516 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005378 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004678 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004160 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.004157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8361 %
Double Excitation Contribution (+/-): 0.2435 % / 0.9204 %
||T1||/||T2|| : 9.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.743852 |
| 1 3 | 3 2 | 183 | | 0.635827 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021577
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5098405346 13.8734666722
2 0.5128420370 13.9551417075
3 0.5479583877 14.9107062177
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.972382269672607
@@ 4 2 -459.969380767262578
@@ 4 3 -459.934264416591304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9357 %
Double Excitation Contribution : 4.0643 %
||T1||/||T2|| : 4.8584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682375 |
| 3 2 | 1 2 | 79 | | 0.682375 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057506 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.047474 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.047474 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1306 %
Double Excitation Contribution : 3.8694 %
||T1||/||T2|| : 4.9843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.678200 |
| 3 2 | 1 2 | 79 | | -0.678200 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.044548 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044548 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044548 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.044548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0706 %
Double Excitation Contribution : 3.9294 %
||T1||/||T2|| : 4.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.674169 |
| 3 2 | 2 2 | 80 | | 0.674170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007955 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007955 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009899 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010776 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009899 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010776 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011615 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014421 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.009757 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033102 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012528 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016298 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033102 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016298 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008013 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011750 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019015 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011750 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019015 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033102 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011750 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016298 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019015 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011615 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014421 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008013 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.009757 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033102 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011750 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012528 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016298 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019015 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.014960 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011042 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010500 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.009185 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011717 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.014960 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.014960 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011042 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011042 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010500 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010500 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.014960 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011042 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010500 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.009185 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011717 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.009185 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.009185 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011717 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011717 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012113 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.013836 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.013703 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.014990 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008641 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009361 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009556 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012113 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.016148 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.010116 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010526 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013743 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014223 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009309 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008216 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017031 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011520 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021131 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012063 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.008641 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.010044 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.034297 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008892 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011056 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016052 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017031 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011531 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008807 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021131 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012063 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.008641 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012113 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.010044 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.008304 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015360 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.013410 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.013929 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021131 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012063 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.018471 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008892 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011582 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017031 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017031 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.010044 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.008304 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.010044 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.013836 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.013703 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.014990 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.008641 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009361 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009556 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012113 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011056 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016052 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017031 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011531 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.016148 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.010116 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010526 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013743 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017031 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017031 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011520 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.018471 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008892 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008807 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015359 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.013410 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.013929 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021131 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012063 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011582 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017031 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.034297 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008892 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014223 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009309 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.007929
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.4973596879 13.5338455572
2 0.5135124230 13.9733838395
3 0.5257802688 14.3072089037
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.984863116379472
@@ 4 2 -459.968710381227424
@@ 4 3 -459.956442535472547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.1991 % / 0.8176 %
||T1||/||T2|| : 9.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.678129 |
| 3 2 | 1 2 | 79 | | 0.678129 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021009 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2096 % / 0.9972 %
||T1||/||T2|| : 9.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.689142 |
| 3 2 | 1 2 | 79 | | 0.689142 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027648 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0654 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7740 %
||T1||/||T2|| : 10.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.672213 |
| 3 2 | 2 2 | 80 | | 0.672214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005357 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005406 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005357 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005406 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004833 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008704 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005906 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005211 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016492 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008216 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004152 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003997 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005167 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005493 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008995 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004327 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005211 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016492 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005493 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008216 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008995 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004152 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004327 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004833 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008704 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003997 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005167 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005906 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005234 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004698 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.008585 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005871 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005991 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.008585 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004871 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005871 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005991 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004907 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.005965 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003926 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004698 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004907 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.005636 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.005965 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004267 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003926 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005234 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007512 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006496 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004350 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005715 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006767 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006694 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007243 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004455 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004777 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004743 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006040 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007839 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004940 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004988 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006631 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004803 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004600 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005691 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016272 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007127 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005766 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004013 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004256 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004695 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005036 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005564 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007712 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006797 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006893 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006283 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010854 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005971 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009437 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004098 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003887 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005866 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008625 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005036 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005691 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007512 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006496 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004350 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005715 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006767 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006694 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007243 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004455 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004777 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004743 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006040 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007127 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005766 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004013 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007839 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004940 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004988 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006631 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005564 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009436 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004098 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004256 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004695 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007712 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006797 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006893 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006283 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010854 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005971 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005866 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008625 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016272 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003887 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004803 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.003867
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4822228042502275
Iter. 1: Coupled cluster CC3 energy : -460.4930807541148283
Iter. 2: Coupled cluster CC3 energy : -460.4934457882195034
Iter. 3: Coupled cluster CC3 energy : -460.4936239463862080
Iter. 4: Coupled cluster CC3 energy : -460.4936321295752464
Iter. 5: Coupled cluster CC3 energy : -460.4936279151056624
Iter. 6: Coupled cluster CC3 energy : -460.4936280914835152
Iter. 7: Coupled cluster CC3 energy : -460.4936282283957780
Iter. 8: Coupled cluster CC3 energy : -460.4936281894667331
Iter. 9: Coupled cluster CC3 energy : -460.4936281928930839
CC3 energy converged to within 0.10D-07 is -460.493628192893
Final 2-norm of the CC vector function: 3.11720121D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.4822228043
Total CC3 energy: -460.4936281929
+--------------------------------------------+
! 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: 108415
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= 0.552190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4589824892 12.4895488587
2 0.5076243225 13.8131604745
3 0.5509209508 14.9913216611
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.034645703712840
@@ 1 2 -459.986003870369927
@@ 1 3 -459.942707242110941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6053 %
Double Excitation Contribution : 5.3947 %
||T1||/||T2|| : 4.1877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.895730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051679 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.059086 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8313 %
Double Excitation Contribution : 4.1687 %
||T1||/||T2|| : 4.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.682316 |
| 3 3 | 1 2 | 285 | | -0.682316 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059501 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5971 %
Double Excitation Contribution : 4.4029 %
||T1||/||T2|| : 4.6596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.678835 |
| 3 3 | 2 2 | 286 | | -0.678835 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016946 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.014502 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015235 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.020316 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.018372 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011291 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009646 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.017632 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012057 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.019479 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015391 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008654 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010485 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.011017 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016946 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.014502 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015235 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.020316 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.018372 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011291 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009646 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.017632 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012057 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.019479 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015391 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008654 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010485 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.011017 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.010888 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.037333 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013396 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012442 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024116 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.020742 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014040 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.021715 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008731 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.010016 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024418 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024418 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010561 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010561 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.010888 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.037333 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013396 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012442 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024116 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.020742 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014040 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.021715 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008731 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.010016 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008846 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033473 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009570 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013167 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009224 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010153 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013458 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.016023 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.011150 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019817 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013266 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012768 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008530 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010085 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034888 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016671 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011843 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019737 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.010145 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.014675 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015946 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.008871 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.011662 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010834 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.009583 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012375 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021917 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021794 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008846 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033473 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009570 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013167 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009224 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010153 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034888 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016671 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011843 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019737 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013458 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.016023 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.011150 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019817 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013266 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012768 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008530 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010085 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021794 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.010145 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.014675 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015946 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.008871 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.011662 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010834 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.009583 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012375 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021917 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022457 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012506 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009285 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013066 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022457 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012506 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009285 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013066 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017164 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010013 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010013 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012462 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012462 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.008393
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= 0.550921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458983 12.489572
2 0.507625 13.813173
3 0.550922 14.991344
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.942706404083253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6053 %
Double Excitation Contribution : 5.3947 %
||T1||/||T2|| : 4.1877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.895730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051679 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.059086 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8313 %
Double Excitation Contribution : 4.1687 %
||T1||/||T2|| : 4.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.682317 |
| 3 3 | 1 2 | 285 | | -0.682317 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059501 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5970 %
Double Excitation Contribution : 4.4030 %
||T1||/||T2|| : 4.6596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.678836 |
| 3 3 | 2 2 | 286 | | -0.678836 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016946 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.014502 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015235 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.020316 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.018372 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011291 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009646 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.017632 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012057 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.019479 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015391 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008654 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010485 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.011017 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016946 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.014502 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015235 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.020316 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.018372 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011291 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009646 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.017632 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012057 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.019479 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015391 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008654 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010485 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.011017 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.010887 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.037333 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013396 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012442 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024116 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.020742 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014040 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.021715 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008731 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.010016 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024418 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024418 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010561 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010561 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.010887 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.037333 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013396 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012442 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024116 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.020742 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014040 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.021715 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008731 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.010016 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008846 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033473 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009570 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013167 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009224 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010153 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013458 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.016023 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.011150 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019817 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013266 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012768 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008530 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010085 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034888 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016671 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011843 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019737 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.010145 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.014675 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015946 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.008871 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.011662 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010834 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.009583 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012375 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021917 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021794 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008846 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033473 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009570 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013167 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009224 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010153 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034888 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016671 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011843 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019737 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013458 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.016023 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.011150 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019817 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013266 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012768 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008530 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010085 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021794 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.010145 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.014675 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015946 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.008871 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.011662 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010834 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.009583 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012375 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021917 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022457 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012506 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009285 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013066 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022457 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012506 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009285 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013066 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017164 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010013 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010013 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012462 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012462 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.008393
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= 0.507625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459046 12.491268
2 0.507679 13.814650
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.985949114651476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6244 %
Double Excitation Contribution : 5.3756 %
||T1||/||T2|| : 4.1955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.895834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051521 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058958 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.194550
Printed all double excitations greater than 0.046371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8443 %
Double Excitation Contribution : 4.1557 %
||T1||/||T2|| : 4.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.682364 |
| 3 3 | 1 2 | 285 | | -0.682364 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059359 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040771
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459113 12.493113
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.034514723844097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6450 %
Double Excitation Contribution : 5.3550 %
||T1||/||T2|| : 4.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.895939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051354 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058814 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046282
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.497361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3815584100 10.3827324943
2 0.4767802996 12.9738519154
3 0.4957572361 13.4902406268
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.112069782847129
@@ 1 2 -460.016847893319948
@@ 1 3 -459.997870956777206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8911 %
Double Excitation Contribution (+/-): 0.2413 % / 0.8676 %
||T1||/||T2|| : 9.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.825543 |
| 1 1 | 2 5 | 174 | | 0.330448 |
| 1 1 | 3 5 | 175 | | -0.274758 |
| 1 1 | 4 5 | 176 | | -0.318269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.004212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0030 %
Double Excitation Contribution (+/-): 0.3677 % / 0.6293 %
||T1||/||T2|| : 9.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.663134 |
| 3 3 | 1 2 | 285 | | 0.663134 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.2456 % / 1.0031 %
||T1||/||T2|| : 8.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.679501 |
| 3 3 | 1 2 | 285 | | 0.679501 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.044957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
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= 0.495757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381558 10.382715
2 0.476780 12.973835
3 0.495756 13.490220
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.997871728294513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8911 %
Double Excitation Contribution (+/-): 0.2413 % / 0.8676 %
||T1||/||T2|| : 9.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.825543 |
| 1 1 | 2 5 | 174 | | 0.330448 |
| 1 1 | 3 5 | 175 | | -0.274758 |
| 1 1 | 4 5 | 176 | | -0.318269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.004212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0030 %
Double Excitation Contribution (+/-): 0.3677 % / 0.6293 %
||T1||/||T2|| : 9.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.663134 |
| 3 3 | 1 2 | 285 | | 0.663134 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.2456 % / 1.0031 %
||T1||/||T2|| : 8.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.679501 |
| 3 3 | 1 2 | 285 | | 0.679501 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.044957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
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= 0.476780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381550 10.382510
2 0.476794 12.974215
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.016834539682748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8911 %
Double Excitation Contribution (+/-): 0.2413 % / 0.8676 %
||T1||/||T2|| : 9.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.825543 |
| 1 1 | 2 5 | 174 | | 0.330448 |
| 1 1 | 3 5 | 175 | | -0.274758 |
| 1 1 | 4 5 | 176 | | -0.318269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.004212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0042 %
Double Excitation Contribution (+/-): 0.3671 % / 0.6287 %
||T1||/||T2|| : 9.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.663140 |
| 3 3 | 1 2 | 285 | | 0.663140 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019958
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381650 10.385224
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.111978235882930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8992 %
Double Excitation Contribution (+/-): 0.2393 % / 0.8615 %
||T1||/||T2|| : 9.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.825607 |
| 1 1 | 2 5 | 174 | | 0.330424 |
| 1 1 | 3 5 | 175 | | -0.274733 |
| 1 1 | 4 5 | 176 | | -0.318278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004911 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014847 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006204 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017305 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017016 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009860 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010033 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009524 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004427 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007316 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004952 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007034 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006696 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004677 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005108 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004198 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006044 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004454 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005626 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007152 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007898 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006109 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005043 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005750 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008836 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007098 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006802 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010441 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005691 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006309 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004804 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006609 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010192 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004372 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006688 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009189 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018656 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006937 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008863 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008009 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005939 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007273 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015713 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017233 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009101 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004245 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006751 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007531 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004227 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005101 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006023 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006025 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009178 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007546 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009189 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018656 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006937 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008863 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008009 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005939 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007273 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015713 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017233 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009101 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004245 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006751 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007531 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004227 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005101 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006023 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006025 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009178 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007546 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004923 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008962 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005592 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006053 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004800 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004614 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005060 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006329 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007283 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004566 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005060 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006025 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007283 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009797 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005208 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005154 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009797 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005154 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004923 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005060 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006025 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007283 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008962 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005592 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006053 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004800 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004614 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005060 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006329 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007283 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004566 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009797 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005154 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009797 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005208 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.004197
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.474902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956050525 8.0438226580
2 0.4243201890 11.5463396900
3 0.4722452838 12.8504478587
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.198023140393786
@@ 2 2 -460.069308003927915
@@ 2 3 -460.021382909097440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3158 %
Double Excitation Contribution : 5.6842 %
||T1||/||T2|| : 4.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.896365 |
| 1 2 | 2 2 | 160 | | 0.230957 |
| 1 2 | 4 2 | 162 | | -0.239093 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048639 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070410 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048566 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053420 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064588 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.285246 |
| 1 2 | 2 2 | 160 | | -0.604453 |
| 1 2 | 3 2 | 161 | | 0.686014 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065346 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0120 %
Double Excitation Contribution : 4.9880 %
||T1||/||T2|| : 4.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.712173 |
| 1 2 | 3 2 | 161 | | 0.651972 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.050199 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066265 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.044844 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044668
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= 0.472245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295608 8.043891
2 0.424322 11.546378
3 0.472246 12.850480
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.021381736443573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3158 %
Double Excitation Contribution : 5.6842 %
||T1||/||T2|| : 4.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.896369 |
| 1 2 | 2 2 | 160 | | 0.230949 |
| 1 2 | 4 2 | 162 | | -0.239093 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048639 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070410 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048566 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053421 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064589 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.285233 |
| 1 2 | 2 2 | 160 | | -0.604462 |
| 1 2 | 3 2 | 161 | | 0.686011 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065346 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0120 %
Double Excitation Contribution : 4.9880 %
||T1||/||T2|| : 4.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.712163 |
| 1 2 | 3 2 | 161 | | 0.651983 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.050199 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066266 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.044844 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044668
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= 0.424322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295685 8.046001
2 0.424380 11.547967
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.069248198938624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3374 %
Double Excitation Contribution : 5.6626 %
||T1||/||T2|| : 4.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.896533 |
| 1 2 | 2 2 | 160 | | 0.230868 |
| 1 2 | 4 2 | 162 | | -0.239052 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048572 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070145 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048420 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053297 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064353 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8191 %
Double Excitation Contribution : 5.1809 %
||T1||/||T2|| : 4.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.285188 |
| 1 2 | 2 2 | 160 | | -0.604573 |
| 1 2 | 3 2 | 161 | | 0.686075 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065166 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045523
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295882 8.051346
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295881 8.051341
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 -460.197746862030101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3893 %
Double Excitation Contribution : 5.6107 %
||T1||/||T2|| : 4.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.896899 |
| 1 2 | 2 2 | 160 | | 0.230729 |
| 1 2 | 4 2 | 162 | | -0.239004 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048409 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.069468 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048068 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.052977 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.063811 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.048784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194308
Printed all double excitations greater than 0.047374
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.466688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2757650044 7.5039474861
2 0.4030690377 10.9680664490
3 0.4645154765 12.6401091034
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.217863188503486
@@ 2 2 -460.090559155154494
@@ 2 3 -460.029112716360316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.2521 % / 1.1841 %
||T1||/||T2|| : 8.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.881587 |
| 1 2 | 2 2 | 160 | | 0.292527 |
| 1 2 | 4 2 | 162 | | -0.278060 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.030132 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024777 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6564 %
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
||T1||/||T2|| : 8.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.346003 |
| 1 2 | 2 2 | 160 | | -0.560278 |
| 1 2 | 3 2 | 161 | | 0.718228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007896 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006822 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005340 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005188 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006507 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005712 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012202 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014709 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009530 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005169 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012955 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006620 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008458 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005131 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007560 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014846 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006277 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008121 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007309 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018518 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009507 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013275 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005584 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005832 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008447 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008599 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005320 |
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005055 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018272 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007726 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008856 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005390 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004830 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009921 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008811 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008083 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006684 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009471 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005184 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007568 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004803 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004968 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006321 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005725 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005947 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006510 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007839 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004854 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019334 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006275 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008871 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015737 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019680 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005825 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007511 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007187 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007831 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010888 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015975 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007225 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013684 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014719 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005887 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007939 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013935 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004682 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010669 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007228 |
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005017 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004667 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.008010 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020193 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005792 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009690 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005390 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007236 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005392 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011605 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006461 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014802 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006023 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006420 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005853 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004926 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004959 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004823 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004836 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006067 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016066 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006948 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006920 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005006 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006020 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007236 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005392 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011605 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006461 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014802 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006420 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006510 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007839 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009471 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008049 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005131 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007228 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006023 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004667 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008240 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004987 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005390 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004742 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009606 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006379 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.008000 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.004637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5258 %
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
||T1||/||T2|| : 8.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.743536 |
| 1 2 | 3 2 | 161 | | 0.634198 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025949 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024284
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= 0.464515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275764 7.503917
2 0.403067 10.968015
3 0.464513 12.640055
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.029114720455539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.2521 % / 1.1842 %
||T1||/||T2|| : 8.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.881592 |
| 1 2 | 2 2 | 160 | | 0.292517 |
| 1 2 | 4 2 | 162 | | -0.278060 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.030133 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024777 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6564 %
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
||T1||/||T2|| : 8.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.345989 |
| 1 2 | 2 2 | 160 | | -0.560290 |
| 1 2 | 3 2 | 161 | | 0.718225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007896 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006822 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005340 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005188 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006507 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005712 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012201 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014708 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009529 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005169 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012955 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006620 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008458 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005131 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007560 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014847 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006277 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008121 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007309 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018518 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009507 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013275 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005584 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005832 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008447 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008599 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005320 |
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005055 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018272 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007726 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008856 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005390 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004830 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009921 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008811 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008083 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006683 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009470 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005184 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007568 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004803 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004968 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006321 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005725 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005947 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006510 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007839 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004854 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019333 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006275 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008871 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015737 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019680 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005825 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007511 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007187 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007831 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010888 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015975 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007225 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013684 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014719 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005887 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007939 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013935 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004682 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010669 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007228 |
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005017 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004667 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.008010 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020192 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005792 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009690 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005390 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007236 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005392 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011605 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006461 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014802 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006023 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006420 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005853 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004926 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004959 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004823 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004836 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006067 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016066 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006947 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006921 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005006 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006020 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007236 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005392 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011605 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006461 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014802 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006420 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006510 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007839 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009470 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008049 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005131 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007228 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006023 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004667 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008240 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004987 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005390 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004742 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009606 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006379 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.008000 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.004637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5258 %
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
||T1||/||T2|| : 8.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.743529 |
| 1 2 | 3 2 | 161 | | 0.634208 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025949 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024284
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= 0.403067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275842 7.506043
2 0.403121 10.969475
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.090507395206373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5708 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1785 %
||T1||/||T2|| : 8.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.881689 |
| 1 2 | 2 2 | 160 | | 0.292448 |
| 1 2 | 4 2 | 162 | | -0.278007 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.029981 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024706 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6636 %
Double Excitation Contribution (+/-): 0.2927 % / 1.0437 %
||T1||/||T2|| : 8.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.345930 |
| 1 2 | 2 2 | 160 | | -0.560363 |
| 1 2 | 3 2 | 161 | | 0.718249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005905 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007876 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006802 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005327 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009364 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005164 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011434 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005187 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006505 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005698 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012102 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014630 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009483 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005159 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012932 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006604 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008450 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005123 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007509 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014767 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006242 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008080 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007302 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018413 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009466 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013205 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005561 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005806 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008426 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008583 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005314 |
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005054 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018210 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007710 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008850 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005386 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004828 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009876 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008781 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008061 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006665 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009442 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005157 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007551 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004797 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004958 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006314 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005717 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005937 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006508 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007836 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004851 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019210 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006235 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008859 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015608 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019540 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005782 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007462 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007174 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007818 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010823 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015898 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007198 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013630 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014679 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005881 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007934 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013902 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004669 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010655 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007217 |
| 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005015 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004663 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007967 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020107 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005786 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009679 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005386 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007220 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005386 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011590 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006452 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014781 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006016 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006407 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005838 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004917 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004950 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004814 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004826 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006057 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016002 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006915 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006917 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005003 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006010 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007220 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005386 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011590 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006452 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014781 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006407 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006508 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007836 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009442 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008026 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005123 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007217 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006016 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004663 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008219 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004981 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005386 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004719 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009581 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006358 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.007977 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.004624
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275997 7.510249
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275997 7.510251
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.217631552811554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5842 %
Double Excitation Contribution (+/-): 0.2480 % / 1.1678 %
||T1||/||T2|| : 8.3447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.881847 |
| 1 2 | 2 2 | 160 | | 0.292362 |
| 1 2 | 4 2 | 162 | | -0.277951 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.029680 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024559 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023797
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.474902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956050525 8.0438226580
2 0.4243201890 11.5463396900
3 0.4722452838 12.8504478587
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.198023140393673
@@ 3 2 -460.069308003927972
@@ 3 3 -460.021382909097269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3158 %
Double Excitation Contribution : 5.6842 %
||T1||/||T2|| : 4.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.896365 |
| 1 3 | 2 2 | 182 | | 0.230957 |
| 1 3 | 4 2 | 184 | | -0.239093 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048639 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064588 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070410 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048566 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053420 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.285246 |
| 1 3 | 2 2 | 182 | | -0.604453 |
| 1 3 | 3 2 | 183 | | 0.686014 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050359 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0120 %
Double Excitation Contribution : 4.9880 %
||T1||/||T2|| : 4.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.712173 |
| 1 3 | 3 2 | 183 | | 0.651972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.050199 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060272 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.044844 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044668
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= 0.472245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295608 8.043891
2 0.424322 11.546378
3 0.472246 12.850480
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.021381736443800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3158 %
Double Excitation Contribution : 5.6842 %
||T1||/||T2|| : 4.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.896369 |
| 1 3 | 2 2 | 182 | | 0.230949 |
| 1 3 | 4 2 | 184 | | -0.239093 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048639 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064589 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070410 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048566 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053421 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.285233 |
| 1 3 | 2 2 | 182 | | -0.604462 |
| 1 3 | 3 2 | 183 | | 0.686011 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050360 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0120 %
Double Excitation Contribution : 4.9880 %
||T1||/||T2|| : 4.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.712163 |
| 1 3 | 3 2 | 183 | | 0.651983 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.050199 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060271 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.044844 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044668
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= 0.424322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295685 8.046001
2 0.424380 11.547967
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.069248198938510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3374 %
Double Excitation Contribution : 5.6626 %
||T1||/||T2|| : 4.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.896533 |
| 1 3 | 2 2 | 182 | | 0.230868 |
| 1 3 | 4 2 | 184 | | -0.239052 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048572 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064353 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070145 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048420 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053297 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8191 %
Double Excitation Contribution : 5.1809 %
||T1||/||T2|| : 4.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.285188 |
| 1 3 | 2 2 | 182 | | -0.604573 |
| 1 3 | 3 2 | 183 | | 0.686075 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050190 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045523
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295882 8.051346
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295881 8.051341
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 -460.197746862029987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3893 %
Double Excitation Contribution : 5.6107 %
||T1||/||T2|| : 4.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.896899 |
| 1 3 | 2 2 | 182 | | 0.230729 |
| 1 3 | 4 2 | 184 | | -0.239004 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048409 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.063811 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.069468 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048068 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.052977 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.048784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194308
Printed all double excitations greater than 0.047374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.466688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2757650044 7.5039474861
2 0.4030690377 10.9680664490
3 0.4645154765 12.6401091034
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.217863188503600
@@ 3 2 -460.090559155154551
@@ 3 3 -460.029112716360260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.2521 % / 1.1841 %
||T1||/||T2|| : 8.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.881587 |
| 1 3 | 2 2 | 182 | | 0.292527 |
| 1 3 | 4 2 | 184 | | -0.278060 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032160 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.030132 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6564 %
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
||T1||/||T2|| : 8.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.346003 |
| 1 3 | 2 2 | 182 | | -0.560278 |
| 1 3 | 3 2 | 183 | | 0.718228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007896 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007236 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005392 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011605 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006461 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014802 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006420 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006510 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007839 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005340 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006822 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005188 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006507 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008049 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005712 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019334 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006275 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008871 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014846 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008121 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007309 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016066 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006948 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006920 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013935 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004682 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010669 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007228 |
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005017 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004667 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018518 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009507 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013275 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005584 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005832 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008447 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008599 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005320 |
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005055 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006420 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005006 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005184 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007568 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004803 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006020 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004823 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012202 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014709 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009530 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005169 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006684 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004968 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006321 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005725 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005947 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019680 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007511 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007831 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012955 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006620 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008458 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005131 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010888 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015975 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007225 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013684 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014719 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005887 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007939 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020193 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009690 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005390 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018272 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007726 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008856 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005390 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004830 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009921 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008811 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008083 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007236 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005392 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011605 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006461 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014802 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006023 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004926 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004959 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006067 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006510 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007839 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004854 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005131 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007228 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006023 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004667 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005390 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015737 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007560 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.008010 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004742 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009471 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009606 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005853 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006379 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008240 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009471 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.008000 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005825 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006277 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004836 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007187 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005792 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004987 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.004637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5258 %
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
||T1||/||T2|| : 8.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.743536 |
| 1 3 | 3 2 | 183 | | 0.634198 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025949 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024284
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= 0.464515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275764 7.503917
2 0.403067 10.968015
3 0.464513 12.640055
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.029114720455539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.2521 % / 1.1842 %
||T1||/||T2|| : 8.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.881592 |
| 1 3 | 2 2 | 182 | | 0.292517 |
| 1 3 | 4 2 | 184 | | -0.278060 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032161 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.030133 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6564 %
Double Excitation Contribution (+/-): 0.2948 % / 1.0489 %
||T1||/||T2|| : 8.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.345989 |
| 1 3 | 2 2 | 182 | | -0.560290 |
| 1 3 | 3 2 | 183 | | 0.718225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007896 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007236 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005392 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011605 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006461 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014802 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006420 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006510 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007839 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005340 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006822 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009374 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005171 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011451 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005188 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006507 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008049 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005712 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019333 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006275 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008871 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014847 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008121 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007309 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016066 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006947 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006921 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013935 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004682 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010669 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007228 |
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005017 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004667 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018518 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009507 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013275 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005584 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005832 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008447 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008599 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005320 |
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005055 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006420 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005006 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005184 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007568 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004803 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006020 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004823 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012201 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014708 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009529 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005169 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006683 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004968 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006321 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005725 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005947 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019680 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007511 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007831 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012955 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006620 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008458 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005131 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010888 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015975 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007225 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013684 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014719 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005887 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007939 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020192 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009690 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005390 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018272 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007726 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008856 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005390 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004830 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009921 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008811 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008083 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007236 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005392 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011605 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006461 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014802 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006023 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004926 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004959 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006067 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006510 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007839 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004854 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005131 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007228 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006023 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004667 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005390 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015737 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007560 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.008010 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004742 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009470 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009606 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005853 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006379 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008240 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009470 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.008000 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005825 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006277 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004836 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007187 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005792 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004987 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.004637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5258 %
Double Excitation Contribution (+/-): 0.3190 % / 1.1552 %
||T1||/||T2|| : 8.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.743529 |
| 1 3 | 3 2 | 183 | | 0.634208 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025949 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024284
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= 0.403067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275842 7.506043
2 0.403121 10.969475
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.090507395206430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5708 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1785 %
||T1||/||T2|| : 8.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.881689 |
| 1 3 | 2 2 | 182 | | 0.292448 |
| 1 3 | 4 2 | 184 | | -0.278007 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032007 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.029981 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6636 %
Double Excitation Contribution (+/-): 0.2927 % / 1.0437 %
||T1||/||T2|| : 8.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.345930 |
| 1 3 | 2 2 | 182 | | -0.560363 |
| 1 3 | 3 2 | 183 | | 0.718249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005905 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007876 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007220 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005386 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011590 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006452 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014781 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006407 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006508 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007836 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005327 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006802 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009364 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005164 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011434 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005187 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006505 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008026 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005698 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019210 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006235 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008859 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014767 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008080 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007302 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016002 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006915 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006917 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013902 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004669 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010655 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007217 |
| 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005015 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004663 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018413 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009466 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013205 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005561 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005806 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008426 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008583 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005314 |
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005054 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006407 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005003 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005157 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007551 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004797 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006010 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004814 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012102 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014630 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009483 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005159 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006665 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004958 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006314 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005717 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005937 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019540 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007462 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007818 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012932 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006604 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008450 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005123 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010823 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015898 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007198 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013630 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014679 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005881 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007934 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020107 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009679 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005386 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018210 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007710 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008850 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005386 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004828 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009876 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008781 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008061 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007220 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005386 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011590 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006452 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014781 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006016 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004917 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004950 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006057 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006508 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007836 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004851 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005123 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007217 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006016 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004663 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005386 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015608 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007509 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007967 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004719 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009442 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009581 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005838 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006358 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008219 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009442 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.007977 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005782 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006242 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004826 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007174 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005786 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004981 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.004624
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275997 7.510249
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275997 7.510251
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.217631552811440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5842 %
Double Excitation Contribution (+/-): 0.2480 % / 1.1678 %
||T1||/||T2|| : 8.3447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.881847 |
| 1 3 | 2 2 | 182 | | 0.292362 |
| 1 3 | 4 2 | 184 | | -0.277951 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031730 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.029680 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023797
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.547958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5076294811 13.8133008458
2 0.5106698941 13.8960346928
3 0.5466622351 14.8754361134
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.985998711820343
@@ 4 2 -459.982958298795438
@@ 4 3 -459.946965957756959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0670 %
Double Excitation Contribution : 4.9330 %
||T1||/||T2|| : 4.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679590 |
| 3 2 | 1 2 | 79 | | 0.679590 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063338 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055161 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055161 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2526 %
Double Excitation Contribution : 4.7474 %
||T1||/||T2|| : 4.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.675665 |
| 3 2 | 1 2 | 79 | | -0.675665 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052275 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052275 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052275 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3873 %
Double Excitation Contribution : 4.6127 %
||T1||/||T2|| : 4.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.672212 |
| 3 2 | 2 2 | 80 | | 0.672212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010319 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011015 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010319 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011015 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012771 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.015855 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010542 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035548 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013196 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016870 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035548 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016870 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008918 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013002 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019790 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.013002 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019790 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035548 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.013002 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016870 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019790 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012771 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.015855 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008918 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010542 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035548 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013002 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013196 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016870 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019790 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.018548 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.013309 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.012444 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.010056 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012597 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.018548 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.018548 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.013309 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.013309 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.012444 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.012444 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.018548 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.013309 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.012444 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.010056 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012597 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.010056 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.010056 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012597 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012597 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012485 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.017519 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.016474 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017586 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.009624 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010131 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010344 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012485 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.018117 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011218 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011673 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015057 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016024 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009692 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008860 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017626 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012113 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022770 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012585 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.009624 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011710 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.039091 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.011007 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012435 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016986 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017626 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012035 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.009436 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022770 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012585 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.009624 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012485 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011710 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009718 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016868 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014720 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015026 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022770 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012585 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.022308 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.011007 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012573 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017626 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017626 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011710 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009718 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011710 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.017519 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.016474 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017586 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009624 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010131 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010344 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012485 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012435 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016986 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017626 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012035 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.018117 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011218 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011673 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015057 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017626 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017626 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012113 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.022308 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.011007 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.009436 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016868 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014720 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015026 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022770 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012585 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012573 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017626 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.039091 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.011007 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016024 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009692 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.008591
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= 0.546662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507630 13.813326
2 0.510671 13.896053
3 0.546663 14.875460
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.946965075640094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0670 %
Double Excitation Contribution : 4.9330 %
||T1||/||T2|| : 4.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679590 |
| 3 2 | 1 2 | 79 | | 0.679590 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063338 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055161 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055161 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2526 %
Double Excitation Contribution : 4.7474 %
||T1||/||T2|| : 4.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.675665 |
| 3 2 | 1 2 | 79 | | -0.675665 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052275 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052275 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052275 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3873 %
Double Excitation Contribution : 4.6127 %
||T1||/||T2|| : 4.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.672213 |
| 3 2 | 2 2 | 80 | | 0.672213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010319 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011015 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010319 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011015 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012771 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.015855 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010542 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035548 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013196 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016870 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035548 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016870 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008918 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013002 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019790 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.013002 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019790 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035548 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.013002 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016870 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019790 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012771 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.015855 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008918 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010542 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035548 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013002 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013196 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016870 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019790 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.018548 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.013309 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.012444 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.010056 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012597 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.018548 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.018548 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.013309 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.013309 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.012444 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.012444 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.018548 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.013309 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.012444 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.010056 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012597 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.010056 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.010056 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012597 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012597 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012485 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.017519 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.016474 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017586 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.009624 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010131 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010344 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012485 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.018117 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011218 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011673 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015057 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016024 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009692 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008860 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017626 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012113 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022770 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012585 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.009624 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011709 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.039091 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.011007 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012435 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016986 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017626 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012035 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.009436 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022770 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012585 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.009624 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012485 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011709 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009718 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016868 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014720 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015026 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022770 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012585 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.022308 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.011007 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012573 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017626 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017626 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011709 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009718 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011709 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.017519 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.016474 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017586 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009624 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010131 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010344 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012485 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012435 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016986 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017626 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012035 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.018117 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011218 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011673 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015057 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017626 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017626 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012113 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.022308 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.011007 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.009436 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016868 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014720 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015026 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022770 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012585 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012573 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017626 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.039091 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.011007 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016024 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009692 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.008591
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= 0.510671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507675 13.814537
2 0.510708 13.897078
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.982919953832209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0806 %
Double Excitation Contribution : 4.9194 %
||T1||/||T2|| : 4.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679640 |
| 3 2 | 1 2 | 79 | | 0.679640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063231 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055035 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055035 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2656 %
Double Excitation Contribution : 4.7344 %
||T1||/||T2|| : 4.4857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.675714 |
| 3 2 | 1 2 | 79 | | -0.675714 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052152 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052152 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052152 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043518
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507677 13.814594
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.985951177813945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0806 %
Double Excitation Contribution : 4.9194 %
||T1||/||T2|| : 4.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679640 |
| 3 2 | 1 2 | 79 | | 0.679640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063231 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055035 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055035 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044359
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.525780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4957313649 13.4895366364
2 0.5116968956 13.9239808261
3 0.5251716167 14.2906466382
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.997896827949603
@@ 4 2 -459.981931297260928
@@ 4 3 -459.968456576194342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7486 %
Double Excitation Contribution (+/-): 0.2462 % / 1.0052 %
||T1||/||T2|| : 8.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679498 |
| 3 2 | 1 2 | 79 | | 0.679498 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5139 %
Double Excitation Contribution (+/-): 0.2652 % / 1.2209 %
||T1||/||T2|| : 8.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.688438 |
| 3 2 | 1 2 | 79 | | 0.688438 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030819 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8866 %
Double Excitation Contribution (+/-): 0.1966 % / 0.9168 %
||T1||/||T2|| : 9.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.672704 |
| 3 2 | 2 2 | 80 | | 0.672704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005538 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005538 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005228 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009391 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006126 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005570 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017762 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008537 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005052 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004537 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005499 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006113 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009358 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004805 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005570 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017762 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006113 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008537 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009358 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005052 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004805 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005228 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009391 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004537 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005499 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006126 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005489 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004971 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.010873 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007203 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007172 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.010873 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005786 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007203 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007172 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.005406 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.006459 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004971 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.005406 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.006224 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.006459 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004560 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005489 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.009142 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008161 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005168 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006814 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008063 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007696 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008449 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004977 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005155 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005117 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006252 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004415 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008791 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005473 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004308 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005531 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007270 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005519 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004785 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.006578 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018662 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004344 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007606 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006018 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004232 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004547 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.005010 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005872 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006780 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008503 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.007475 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.007463 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006757 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011797 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006269 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011275 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004853 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004343 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006331 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008960 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005872 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.006578 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.009142 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008161 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005168 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006814 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008063 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007696 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008449 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004977 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005155 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005117 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006252 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004344 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007606 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006018 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004232 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004415 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008791 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005473 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004308 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005531 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007270 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006780 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011275 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004853 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004547 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.005010 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008503 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.007475 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.007463 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006757 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011797 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006269 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006331 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008960 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018662 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004343 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005519 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004221
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= 0.525172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495731 13.489528
2 0.511697 13.923971
3 0.525172 14.290644
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.968456686247066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7486 %
Double Excitation Contribution (+/-): 0.2462 % / 1.0052 %
||T1||/||T2|| : 8.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679498 |
| 3 2 | 1 2 | 79 | | 0.679498 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5139 %
Double Excitation Contribution (+/-): 0.2652 % / 1.2209 %
||T1||/||T2|| : 8.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.688438 |
| 3 2 | 1 2 | 79 | | 0.688438 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030819 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8866 %
Double Excitation Contribution (+/-): 0.1966 % / 0.9168 %
||T1||/||T2|| : 9.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.672705 |
| 3 2 | 2 2 | 80 | | 0.672705 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005538 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005538 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005228 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009391 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006126 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005570 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017762 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008537 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005052 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004537 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005499 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006113 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009358 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004805 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005570 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017762 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006113 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008537 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009358 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005052 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004805 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005228 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009391 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004537 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005499 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006126 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005489 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004971 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.010873 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007203 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007172 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.010873 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005786 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007203 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007172 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.005406 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.006459 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004971 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.005406 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.006224 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.006459 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004560 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005489 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.009142 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008161 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005168 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006814 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008063 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007696 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008449 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004977 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005155 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005117 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006252 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004415 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008791 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005473 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004308 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005531 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007270 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005519 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004785 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.006578 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018662 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004344 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007606 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006018 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004232 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004547 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.005010 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005872 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006780 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008503 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.007475 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.007463 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006757 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011797 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006269 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011275 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004853 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004343 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006331 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008960 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005872 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.006578 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.009142 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008161 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005168 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006814 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008063 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007696 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008449 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004977 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005155 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005117 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006252 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004344 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007606 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006018 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004232 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004415 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008791 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005473 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004308 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005531 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007270 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006780 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011275 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004853 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004547 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.005010 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008503 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.007475 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.007463 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006757 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011797 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006269 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006331 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008960 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018662 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004343 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005519 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004221
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= 0.511697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495724 13.489344
2 0.511712 13.924392
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.981916182736768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7486 %
Double Excitation Contribution (+/-): 0.2462 % / 1.0052 %
||T1||/||T2|| : 8.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679498 |
| 3 2 | 1 2 | 79 | | 0.679498 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.2649 % / 1.2196 %
||T1||/||T2|| : 8.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.688445 |
| 3 2 | 1 2 | 79 | | 0.688445 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030800 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495759 13.490298
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.997868858607944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7512 %
Double Excitation Contribution (+/-): 0.2456 % / 1.0032 %
||T1||/||T2|| : 8.8927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679508 |
| 3 2 | 1 2 | 79 | | 0.679508 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024922 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022350
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1114531371
Total MP2 energy: -460.4671133500
Total CC2 energy: -460.4683693778
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4645808 | 12.64189 | 101963.701 | 96.83 |
| ^1A1 | 2 | 0.5129410 | 13.95784 | 112577.546 | 97.42 |
| ^1A1 | 3 | 0.5569272 | 15.15476 | 122231.385 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3853123 | 10.48488 | 84566.276 | 99.31 |
| ^3A1 | 2 | 0.4794690 | 13.04702 | 105231.283 | 99.33 |
| ^3A1 | 3 | 0.4997265 | 13.59825 | 109677.279 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3015161 | 8.20467 | 66175.134 | 96.62 |
| ^1B1 | 2 | 0.4293875 | 11.68423 | 94239.657 | 96.69 |
| ^1B1 | 3 | 0.4767379 | 12.97270 | 104631.884 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2799246 | 7.61713 | 61436.339 | 99.08 |
| ^3B1 | 2 | 0.4065877 | 11.06381 | 89235.679 | 99.09 |
| ^3B1 | 3 | 0.4681958 | 12.74026 | 102757.095 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3015161 | 8.20467 | 66175.134 | 96.62 |
| ^1B2 | 2 | 0.4293875 | 11.68423 | 94239.657 | 96.69 |
| ^1B2 | 3 | 0.4767379 | 12.97270 | 104631.884 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2799246 | 7.61713 | 61436.339 | 99.08 |
| ^3B2 | 2 | 0.4065877 | 11.06381 | 89235.679 | 99.09 |
| ^3B2 | 3 | 0.4681958 | 12.74026 | 102757.095 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5129410 | 13.95783 | 112577.538 | 96.92 |
| ^1A2 | 2 | 0.5160693 | 14.04296 | 113264.124 | 97.07 |
| ^1A2 | 3 | 0.5536135 | 15.06459 | 121504.113 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4997260 | 13.59824 | 109677.176 | 99.17 |
| ^3A2 | 2 | 0.5172741 | 14.07575 | 113528.549 | 99.04 |
| ^3A2 | 3 | 0.5297849 | 14.41618 | 116274.340 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0037885702
2 ^1A1 -459.9554283299
3 ^1A1 -459.9114422059
1 ^3A1 -460.0830570677
2 ^3A1 -459.9889003692
3 ^3A1 -459.9686429201
1 ^1B1 -460.1668532813
2 ^1B1 -460.0389819028
3 ^1B1 -459.9916314339
1 ^3B1 -460.1884448171
2 ^3B1 -460.0617817036
3 ^3B1 -460.0001736008
1 ^1B2 -460.1668532813
2 ^1B2 -460.0389819028
3 ^1B2 -459.9916314339
1 ^3B2 -460.1884448171
2 ^3B2 -460.0617817036
3 ^3B2 -460.0001736008
1 ^1A2 -459.9554283670
2 ^1A2 -459.9523000521
3 ^1A2 -459.9147558995
1 ^3A2 -459.9686433892
2 ^3A2 -459.9510952435
3 ^3A2 -459.9385844967
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.4683693778
Total CCSD energy: -460.4822228043
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4615926 | 12.56057 | 101307.864 | 95.63 |
| ^1A1 | 2 | 0.5098408 | 13.87347 | 111897.116 | 96.55 |
| ^1A1 | 3 | 0.5521903 | 15.02586 | 121191.770 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3820070 | 10.39494 | 83840.851 | 99.08 |
| ^3A1 | 2 | 0.4776794 | 12.99832 | 104838.500 | 99.17 |
| ^3A1 | 3 | 0.4973606 | 13.53387 | 109158.037 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2988473 | 8.13205 | 65589.390 | 95.38 |
| ^1B1 | 2 | 0.4267412 | 11.61222 | 93658.866 | 95.74 |
| ^1B1 | 3 | 0.4749017 | 12.92273 | 104228.872 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2778367 | 7.56032 | 60978.116 | 98.84 |
| ^3B1 | 2 | 0.4045935 | 11.00955 | 88797.998 | 98.92 |
| ^3B1 | 3 | 0.4666876 | 12.69922 | 102426.085 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2988473 | 8.13205 | 65589.390 | 95.38 |
| ^1B2 | 2 | 0.4267412 | 11.61222 | 93658.866 | 95.74 |
| ^1B2 | 3 | 0.4749017 | 12.92273 | 104228.872 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2778367 | 7.56032 | 60978.116 | 98.84 |
| ^3B2 | 2 | 0.4045935 | 11.00955 | 88797.998 | 98.92 |
| ^3B2 | 3 | 0.4666876 | 12.69922 | 102426.085 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5098405 | 13.87347 | 111897.062 | 95.94 |
| ^1A2 | 2 | 0.5128420 | 13.95514 | 112555.816 | 96.13 |
| ^1A2 | 3 | 0.5479584 | 14.91071 | 120262.964 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4973597 | 13.53385 | 109157.833 | 98.98 |
| ^3A2 | 2 | 0.5135124 | 13.97338 | 112702.949 | 98.79 |
| ^3A2 | 3 | 0.5257803 | 14.30721 | 115395.430 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0206302061
2 ^1A1 -459.9723820262
3 ^1A1 -459.9300324668
1 ^3A1 -460.1002157753
2 ^3A1 -460.0045434445
3 ^3A1 -459.9848621875
1 ^1B1 -460.1833755517
2 ^1B1 -460.0554816062
3 ^1B1 -460.0073211163
1 ^3B1 -460.2043860636
2 ^3B1 -460.0776293512
3 ^3B1 -460.0155352192
1 ^1B2 -460.1833755517
2 ^1B2 -460.0554816062
3 ^1B2 -460.0073211163
1 ^3B2 -460.2043860636
2 ^3B2 -460.0776293512
3 ^3B2 -460.0155352192
1 ^1A2 -459.9723822697
2 ^1A2 -459.9693807673
3 ^1A2 -459.9342644166
1 ^3A2 -459.9848631164
2 ^3A2 -459.9687103812
3 ^3A2 -459.9564425355
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.4822228043
Total CC3 energy: -460.4936281929
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4591135 | 12.49311 | 100763.758 | 94.65 |
| ^1A1 | 2 | 0.5076791 | 13.81465 | 111422.678 | 95.84 |
| ^1A1 | 3 | 0.5509218 | 14.99134 | 120913.355 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3816500 | 10.38522 | 83762.483 | 98.90 |
| ^3A1 | 2 | 0.4767937 | 12.97422 | 104644.110 | 99.00 |
| ^3A1 | 3 | 0.4957565 | 13.49022 | 108805.966 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2958813 | 8.05134 | 64938.445 | 94.39 |
| ^1B1 | 2 | 0.4243800 | 11.54797 | 93140.642 | 94.82 |
| ^1B1 | 3 | 0.4722465 | 12.85048 | 103646.116 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2759966 | 7.51025 | 60574.260 | 98.58 |
| ^3B1 | 2 | 0.4031208 | 10.96947 | 88474.788 | 98.66 |
| ^3B1 | 3 | 0.4645135 | 12.64005 | 101948.922 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2958813 | 8.05134 | 64938.445 | 94.39 |
| ^1B2 | 2 | 0.4243800 | 11.54797 | 93140.642 | 94.82 |
| ^1B2 | 3 | 0.4722465 | 12.85048 | 103646.116 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2759966 | 7.51025 | 60574.260 | 98.58 |
| ^3B2 | 2 | 0.4031208 | 10.96947 | 88474.788 | 98.66 |
| ^3B2 | 3 | 0.4645135 | 12.64005 | 101948.922 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5076770 | 13.81459 | 111422.225 | 95.08 |
| ^1A2 | 2 | 0.5107082 | 13.89708 | 112087.501 | 95.27 |
| ^1A2 | 3 | 0.5466631 | 14.87546 | 119978.685 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4957593 | 13.49030 | 108806.596 | 98.75 |
| ^3A2 | 2 | 0.5117120 | 13.92439 | 112307.804 | 98.52 |
| ^3A2 | 3 | 0.5251715 | 14.29064 | 115261.822 | 98.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0345147238
2 ^1A1 -459.9859491147
3 ^1A1 -459.9427064041
1 ^3A1 -460.1119782359
2 ^3A1 -460.0168345397
3 ^3A1 -459.9978717283
1 ^1B1 -460.1977468620
2 ^1B1 -460.0692481989
3 ^1B1 -460.0213817364
1 ^3B1 -460.2176315528
2 ^3B1 -460.0905073952
3 ^3B1 -460.0291147205
1 ^1B2 -460.1977468620
2 ^1B2 -460.0692481989
3 ^1B2 -460.0213817364
1 ^3B2 -460.2176315528
2 ^3B2 -460.0905073952
3 ^3B2 -460.0291147205
1 ^1A2 -459.9859511778
2 ^1A2 -459.9829199538
3 ^1A2 -459.9469650756
1 ^3A2 -459.9978688586
2 ^3A2 -459.9819161827
3 ^3A2 -459.9684566862
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 51368.247 13346.276
Date and time (Linux) : Wed Jan 22 22:57:02 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 16 minutes 12 seconds
Total wall time used in DALTON: 3 hours 42 minutes 27 seconds
Date and time (Linux) : Wed Jan 22 22:57:02 2020
Host name : nazare070.cluster
Reference in New Issue View Git Blame Copy Permalink