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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:45:25 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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 3.100
*******************************************************************
*********** 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 0.08684119 Isotope 1
1 : 0.00000000 0.00000000 -3.01315881 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 -3.0131588108
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.636156 0.000000 1.000000 0.000000
IC 2.636156 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 191710.58 MHz ( 6.394777 cm-1)
@ Nuclear repulsion energy : 5.483870967742 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 -1.53685859 -3.90630466 -13.03002979
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120151 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.86 seconds
Total CPU time used in HERMIT: 3.39 seconds
Total wall time used in HERMIT: 0.86 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
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
-0.320061 -0.222224 -0.179212 -0.021129
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 18:45:26 2020
Host name : nazare095.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
-Implicit frozen core calculation
-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 0.87 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -459.995352703 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004240
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.056064901 2.62D-01 -6.07D-02 5 2 2 0
Virial theorem: -V/T = 1.999678
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.060337479 8.01D-02 -4.27D-03 5 2 2 0
Virial theorem: -V/T = 2.001056
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.060848231 2.16D-02 -5.11D-04 5 2 2 0
Virial theorem: -V/T = 2.000646
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.060940647 6.58D-03 -9.24D-05 5 2 2 0
Virial theorem: -V/T = 2.000684
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.060950420 1.64D-03 -9.77D-06 5 2 2 0
Virial theorem: -V/T = 2.000692
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.060950839 2.80D-04 -4.19D-07 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.060950851 7.07D-05 -1.19D-08 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.060950852 1.19D-05 -7.16D-10 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.060950852 1.24D-06 -1.72D-11 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 11 -460.060950852 3.31D-07 -2.27D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.060950851632 3.31D-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 -104.85947172 -10.57971786 -8.04629649 -1.07147633 -0.54942930
0.03385441 0.23622889 0.25276449 0.36147229 0.52378449
0.63756110 0.93673998 0.96569805 1.12121221 1.42092376
1.47389429 1.47828943 1.51154306 2.02891080 2.16267366
2.24007328 2.41098344 2.50150218 3.09365756 3.28517349
2 B1 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965
1.13981880 1.44112454 1.56513700 1.66020592 1.92608105
2.31160710 2.67260016 3.92679513 4.01889872 4.09301591
4.30099156 4.49684853 4.58604947 6.00154425 6.23165592
6.77956264 8.54294357
3 B2 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965
1.13981880 1.44112454 1.56513700 1.66020592 1.92608105
2.31160710 2.67260016 3.92679513 4.01889872 4.09301591
4.30099156 4.49684853 4.58604947 6.00154425 6.23165592
6.77956264 8.54294357
4 A2 0.52378449 1.47828943 1.51154306 2.16267366 3.93453781
3.94667273 4.01839286 4.31002936 6.18454304 8.11931310
8.71472381
E(LUMO) : 0.03385441 au (symmetry 1)
- E(HOMO) : -0.46868760 au (symmetry 3)
------------------------------------------
gap : 0.50254201 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.718 0.504
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.060950851632
@ Nuclear repulsion: 5.483870967742
@ Electronic energy: -465.544821819374
@ Final gradient norm: 0.000000330756
Date and time (Linux) : Wed Jan 22 18:45:26 2020
Host name : nazare095.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 -0.0004 -0.0002 0.1859 0.6021 0.6343 0.1294
2 H :s -0.0000 0.0000 -0.0002 -0.0058 -0.0201 0.0175 -0.2274
3 H :s -0.0000 0.0004 0.0001 -0.0468 -0.0439 -0.3474 2.1056
4 H :s -0.0000 0.0002 -0.0000 -0.0444 -0.0773 1.1694 -1.6283
5 H :pz -0.0000 -0.0001 -0.0002 -0.0013 0.0028 0.0234 -0.0699
6 H :pz 0.0001 0.0001 0.0004 0.0164 0.0078 -0.1035 0.2613
7 H :pz -0.0000 0.0002 -0.0000 0.0087 0.0266 0.0346 -0.1533
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103
11 H :dxx -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292
12 H :dyy -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292
13 H :dzz 0.0000 0.0001 0.0001 0.0033 0.0033 0.0275 -0.1241
14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275
15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275
16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0095 -0.0266
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 -0.0057
18 Cl :s 0.0025 -1.0032 0.0015 -0.0013 -0.0074 -0.0083 -0.0984
19 Cl :s 0.0065 -0.0093 -0.0079 0.9648 -0.2033 -0.2356 -0.2063
20 Cl :s 0.0011 0.0093 -0.0009 0.0183 0.0183 0.0692 1.8089
21 Cl :s -0.0034 -0.0168 0.0011 -0.0353 -0.0062 0.3341 -1.4048
22 Cl :s -0.0015 0.0008 0.0021 -0.0116 -0.1236 -1.3164 -3.3136
23 Cl :pz -0.0023 -0.0049 0.9879 0.0014 0.0127 -0.1033 -0.0302
24 Cl :pz -0.0076 -0.0271 -0.0386 -0.0216 -0.7042 0.1735 0.1342
25 Cl :pz 0.0044 0.0171 0.0249 0.0102 0.0038 0.4846 0.1459
26 Cl :pz 0.0046 0.0172 0.0253 -0.0186 -0.0388 -0.8010 -0.1983
27 Cl :pz 0.0017 0.0062 0.0081 0.0051 0.0299 0.7379 0.0563
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350
30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0028 0.0177 0.0202 0.0928
31 Cl :dxx -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498
32 Cl :dyy -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498
33 Cl :dzz 0.0000 0.0048 0.0058 -0.0004 -0.0100 -0.0100 0.2106
34 Cl :dxx -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403
35 Cl :dyy -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403
36 Cl :dzz -0.0001 0.0009 0.0001 0.0051 0.0324 0.1148 0.7820
40 Cl :fxxz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316
41 Cl :fyyz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316
42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0012 0.0006 0.1101 0.0305
43 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126
44 Cl :g500 -0.0001 0.0014 0.0003 0.0001 -0.0026 -0.0036 0.0252
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288
46 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0009 0.0035 0.0051 0.0197
Orbital 8 9 10 11 12 13 14
1 H :s 0.0349 0.1982 0.0000 -0.2247 0.4148 0.9320 2.2999
2 H :s 0.1169 0.0407 -0.0000 -0.1861 -0.0352 -0.0866 1.4454
3 H :s -1.0691 -0.1163 -0.0000 1.7347 0.6860 0.9873 -7.0768
4 H :s 1.1178 -2.4195 -0.0000 -0.5820 -0.1784 1.8987 -0.0435
5 H :pz -0.0039 -0.1635 0.0000 -0.4804 0.1564 0.6809 -0.2530
6 H :pz -0.0013 0.5628 -0.0000 1.7550 -0.5936 -2.5234 0.9519
7 H :pz -0.1504 -0.6188 0.0000 -0.9676 0.9880 3.0475 -1.4176
8 H :dxx 0.0031 -0.0031 0.0011 -0.0053 0.0067 0.0128 0.0238
9 H :dyy 0.0031 -0.0031 -0.0011 -0.0053 0.0067 0.0128 0.0238
10 H :dzz 0.0053 -0.0021 0.0000 -0.0074 -0.0022 -0.0016 0.0339
11 H :dxx 0.0608 0.0053 -0.0072 -0.0967 0.0088 0.0177 0.5514
12 H :dyy 0.0608 0.0053 0.0072 -0.0967 0.0088 0.0177 0.5514
13 H :dzz 0.0476 -0.0438 -0.0000 -0.0552 0.0686 0.1773 0.4461
14 H :fxxz -0.0022 -0.0634 0.0006 -0.1747 0.0605 0.2494 -0.0900
15 H :fyyz -0.0022 -0.0634 -0.0006 -0.1747 0.0605 0.2494 -0.0900
16 H :fzzz 0.0003 -0.0581 0.0000 -0.1797 0.0588 0.2569 -0.0943
17 Cl :s -0.0113 0.0064 0.0000 -0.0033 0.0295 -0.0113 0.0033
18 Cl :s -0.1903 0.1104 0.0000 -0.0612 0.5636 -0.2177 0.0593
19 Cl :s -0.2326 0.1196 0.0000 -0.1481 2.1211 -0.8810 0.1873
20 Cl :s 3.8886 -2.4933 -0.0000 1.2099 -11.0544 5.1316 -1.4592
21 Cl :s -1.7613 -0.1927 0.0000 -0.9589 12.6969 -3.8722 1.8667
22 Cl :s -10.3246 10.0611 0.0000 -2.0526 13.4096 -12.3487 2.4661
23 Cl :pz 0.4148 0.9362 -0.0000 -0.5286 -0.3799 -0.1121 0.9143
24 Cl :pz 1.6288 3.7001 -0.0000 -1.8950 -0.9916 0.0044 2.8882
25 Cl :pz -2.0396 -4.1704 0.0000 2.3637 2.6965 1.5388 -5.1749
26 Cl :pz 3.6088 6.7922 0.0000 -3.9506 -5.4929 -3.3345 9.1073
27 Cl :pz -1.1731 -3.9315 0.0000 1.3192 0.9123 2.1265 -2.2191
28 Cl :dxx 0.1148 -0.0547 -0.0683 0.0818 -0.2873 0.1455 -0.0619
29 Cl :dyy 0.1148 -0.0547 0.0683 0.0818 -0.2873 0.1455 -0.0619
30 Cl :dzz 0.0987 -0.0901 0.0000 -0.0554 -0.2732 0.0313 0.0289
31 Cl :dxx 0.5132 -0.3558 -0.0531 0.1575 -1.4818 0.6850 -0.1326
32 Cl :dyy 0.5132 -0.3558 0.0531 0.1575 -1.4818 0.6850 -0.1326
33 Cl :dzz 0.5349 -0.3045 -0.0000 0.1677 -1.5220 0.8281 -0.3408
34 Cl :dxx 1.7644 -1.4902 -0.4864 0.6868 -3.3528 2.4045 -0.4342
35 Cl :dyy 1.7644 -1.4902 0.4864 0.6868 -3.3528 2.4045 -0.4342
36 Cl :dzz 1.8263 -1.2117 -0.0000 -0.0581 -3.9356 0.9036 0.0392
37 Cl :fxxz -0.0152 -0.0218 -0.0002 0.0082 0.0315 0.0321 -0.0450
38 Cl :fyyz -0.0152 -0.0218 0.0002 0.0082 0.0315 0.0321 -0.0450
39 Cl :fzzz -0.0086 -0.0075 -0.0000 0.0084 0.0193 0.0040 -0.0259
40 Cl :fxxz -0.4712 -0.8774 0.0040 0.5106 0.7406 0.4685 -1.2122
41 Cl :fyyz -0.4712 -0.8774 -0.0040 0.5106 0.7406 0.4685 -1.2122
42 Cl :fzzz -0.4936 -0.9394 0.0000 0.5351 0.7990 0.6027 -1.4207
43 Cl :g500 0.0308 -0.0143 0.0084 0.0096 -0.0829 0.0336 -0.0214
44 Cl :g500 0.0617 -0.0286 -0.0000 0.0192 -0.1658 0.0671 -0.0427
45 Cl :g500 0.0581 -0.0441 0.0071 0.0258 -0.1472 0.0684 -0.0065
46 Cl :g500 0.0308 -0.0143 -0.0084 0.0096 -0.0829 0.0336 -0.0214
47 Cl :g500 0.0581 -0.0441 -0.0071 0.0258 -0.1472 0.0684 -0.0065
48 Cl :g500 0.0272 -0.0266 0.0000 0.0053 -0.0702 0.0230 0.0152
Orbital 15
1 H :s -0.4809
2 H :s -0.6578
3 H :s 3.2807
4 H :s -0.6411
5 H :pz 0.7229
6 H :pz -2.8923
7 H :pz 1.8834
10 H :dzz -0.0151
11 H :dxx -0.1851
12 H :dyy -0.1851
13 H :dzz -0.2482
14 H :fxxz 0.2514
15 H :fyyz 0.2514
16 H :fzzz 0.2855
18 Cl :s 0.1488
19 Cl :s 0.5760
20 Cl :s -3.3616
21 Cl :s 3.0403
22 Cl :s 5.1220
23 Cl :pz 3.0033
24 Cl :pz 9.8438
25 Cl :pz -14.2553
26 Cl :pz 23.8658
27 Cl :pz -4.4269
28 Cl :dxx 0.0733
29 Cl :dyy 0.0733
30 Cl :dzz -0.3947
31 Cl :dxx -0.7080
32 Cl :dyy -0.7080
33 Cl :dzz 0.0591
34 Cl :dxx -1.3459
35 Cl :dyy -1.3459
36 Cl :dzz -1.2897
37 Cl :fxxz -0.0702
38 Cl :fyyz -0.0702
39 Cl :fzzz -0.0500
40 Cl :fxxz -3.0906
41 Cl :fyyz -3.0906
42 Cl :fzzz -3.2497
43 Cl :g500 0.0243
44 Cl :g500 0.0487
45 Cl :g500 -0.1048
46 Cl :g500 0.0243
47 Cl :g500 -0.1048
48 Cl :g500 -0.1162
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487
2 H :px 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763
3 H :px 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974
4 H :dxz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157
5 H :dxz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449
6 H :fxxx -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
7 H :fxyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
8 H :fxzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112
9 Cl :px 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588
10 Cl :px 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812
11 Cl :px -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118
12 Cl :px -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172
13 Cl :px -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866
14 Cl :dxz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335
15 Cl :dxz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955
16 Cl :dxz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181
17 Cl :fxxx 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
18 Cl :fxyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
19 Cl :fxzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156
20 Cl :fxxx 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
21 Cl :fxyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
22 Cl :fxzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036
23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422
Orbital 8 9 10 11 12
1 H :px 0.0000 0.6600 -2.1475 -0.0874 0.2642
2 H :px -0.0000 -2.5390 8.1780 0.3183 -1.0063
3 H :px -0.0000 1.0777 -1.6123 -0.1413 0.9678
4 H :dxz -0.0000 0.0161 0.0128 0.0088 -0.1381
5 H :dxz -0.0000 -0.1054 -0.1150 -0.0690 1.3180
6 H :fxxx -0.0009 0.2445 -0.8168 -0.0345 0.1001
7 H :fxyy 0.0026 0.2445 -0.8168 -0.0345 0.1001
8 H :fxzz 0.0000 0.2700 -0.8080 -0.0277 0.0904
9 Cl :px 0.0000 0.0994 -0.3012 1.0126 -0.3577
10 Cl :px 0.0000 0.3777 -1.0124 4.6893 -1.1096
11 Cl :px -0.0000 -0.6156 1.5087 -11.4373 0.7101
12 Cl :px -0.0000 1.2866 -2.5531 30.8437 0.5560
13 Cl :px -0.0000 -0.4393 0.6552 -2.7238 0.1502
14 Cl :dxz -0.0000 -0.5774 0.1075 0.0163 0.0617
15 Cl :dxz 0.0000 0.9836 -0.1329 -0.0464 0.0026
16 Cl :dxz -0.0000 0.8984 -0.1549 -0.0836 0.8008
17 Cl :fxxx 0.0216 -0.0159 0.0012 -0.1835 -0.0242
18 Cl :fxyy -0.0649 -0.0159 0.0012 -0.1835 -0.0242
19 Cl :fxzz 0.0000 0.0354 0.0353 -0.1827 0.0354
20 Cl :fxxx -0.2167 -0.0431 0.4236 -4.2140 0.0472
21 Cl :fxyy 0.6501 -0.0431 0.4236 -4.2140 0.0472
22 Cl :fxzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176
23 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108
24 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108
25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487
2 H :py 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763
3 H :py 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974
4 H :dyz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157
5 H :dyz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449
6 H :fxxy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
7 H :fyyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
8 H :fyzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112
9 Cl :py 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588
10 Cl :py 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812
11 Cl :py -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118
12 Cl :py -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172
13 Cl :py -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866
14 Cl :dyz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335
15 Cl :dyz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955
16 Cl :dyz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181
17 Cl :fxxy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
18 Cl :fyyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
19 Cl :fyzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156
20 Cl :fxxy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
21 Cl :fyyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
22 Cl :fyzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036
23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422
Orbital 8 9 10 11 12
1 H :py 0.0000 0.6600 -2.1475 -0.0874 0.2642
2 H :py -0.0000 -2.5390 8.1780 0.3183 -1.0063
3 H :py -0.0000 1.0777 -1.6123 -0.1413 0.9678
4 H :dyz -0.0000 0.0161 0.0128 0.0088 -0.1381
5 H :dyz -0.0000 -0.1054 -0.1150 -0.0690 1.3180
6 H :fxxy 0.0026 0.2445 -0.8168 -0.0345 0.1001
7 H :fyyy -0.0009 0.2445 -0.8168 -0.0345 0.1001
8 H :fyzz 0.0000 0.2700 -0.8080 -0.0277 0.0904
9 Cl :py 0.0000 0.0994 -0.3012 1.0126 -0.3577
10 Cl :py 0.0000 0.3777 -1.0124 4.6893 -1.1096
11 Cl :py -0.0000 -0.6156 1.5087 -11.4373 0.7101
12 Cl :py -0.0000 1.2866 -2.5531 30.8437 0.5560
13 Cl :py -0.0000 -0.4393 0.6552 -2.7238 0.1502
14 Cl :dyz -0.0000 -0.5774 0.1075 0.0163 0.0617
15 Cl :dyz 0.0000 0.9836 -0.1329 -0.0464 0.0026
16 Cl :dyz -0.0000 0.8984 -0.1549 -0.0836 0.8008
17 Cl :fxxy -0.0649 -0.0159 0.0012 -0.1835 -0.0242
18 Cl :fyyy 0.0216 -0.0159 0.0012 -0.1835 -0.0242
19 Cl :fyzz 0.0000 0.0354 0.0353 -0.1827 0.0354
20 Cl :fxxy 0.6501 -0.0431 0.4236 -4.2140 0.0472
21 Cl :fyyy -0.2167 -0.0431 0.4236 -4.2140 0.0472
22 Cl :fyzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176
23 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108
24 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108
25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0023 -0.0148 0.0362 -0.1372 0.0086 0.0000 -0.0002
2 H :dxy 0.0144 0.0953 -0.2462 1.0623 -0.1724 0.0000 0.0599
3 H :fxyz -0.0011 -0.0054 -0.0030 -0.0092 0.1322 0.0000 -0.0090
4 Cl :dxy 0.1367 -0.9013 -0.2046 0.0747 -0.0971 0.0000 -0.3694
5 Cl :dxy 0.1063 1.5693 0.3726 -0.1420 -0.5467 -0.0000 -2.4124
6 Cl :dxy 0.9728 0.9790 0.2715 -0.2239 -0.1127 0.0000 -0.6096
7 Cl :fxyz 0.0004 0.0229 -0.0956 -0.0157 -0.1197 0.0000 0.0728
8 Cl :fxyz -0.0081 -0.1936 0.9605 0.4451 0.0421 -0.0000 -0.0258
9 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 -0.2887 0.4434
10 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 0.2887 0.4434
11 Cl :g500 -0.0143 -0.2920 -0.0747 0.0712 0.7154 0.0000 0.2710
Orbital 8 9 10
1 H :dxy 0.0010 0.0442 -1.2337
2 H :dxy -0.1288 0.0642 0.6436
3 H :fxyz 0.0410 1.0041 0.0595
4 Cl :dxy 0.0188 0.0819 -0.0103
5 Cl :dxy 0.0763 -0.1788 0.0289
6 Cl :dxy 0.0434 -0.0396 -0.0743
7 Cl :fxyz 1.2608 -0.1012 -0.0532
8 Cl :fxyz -0.7189 0.1876 0.1120
9 Cl :g500 -0.0265 0.0413 0.0087
10 Cl :g500 -0.0265 0.0413 0.0087
11 Cl :g500 0.0508 -0.1451 -0.0450
Total CPU time used in SIRIUS : 1.81 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 18:45:26 2020
Host name : nazare095.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8595
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5797
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0463
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0450
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0450
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.2901218276508644
Iter. 1: Coupled cluster CC2 energy : -460.2900869371526369
Iter. 2: Coupled cluster CC2 energy : -460.2910921521253158
Iter. 3: Coupled cluster CC2 energy : -460.2912364818728861
Iter. 4: Coupled cluster CC2 energy : -460.2912309121340968
Iter. 5: Coupled cluster CC2 energy : -460.2912296771131651
Iter. 6: Coupled cluster CC2 energy : -460.2912301252451357
Iter. 7: Coupled cluster CC2 energy : -460.2912301025697275
Iter. 8: Coupled cluster CC2 energy : -460.2912300796721752
Iter. 9: Coupled cluster CC2 energy : -460.2912300818314861
CC2 energy converged to within 0.10D-07 is -460.291230081831
Final 2-norm of the CC vector function: 3.98703219D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0609508516
Total MP2 energy: -460.2901218277
Total CC2 energy: -460.2912300818
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3602627378 9.8032477753
2 0.4986865417 13.5699510863
3 0.5281799120 14.3725065176
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.930967344013084
@@ 1 2 -459.792543540141139
@@ 1 3 -459.763050169823828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8893 %
Double Excitation Contribution : 3.1107 %
||T1||/||T2|| : 5.5810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.941152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.057922 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.035585 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.044175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8616 %
Double Excitation Contribution : 3.1384 %
||T1||/||T2|| : 5.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.675118 |
| 3 3 | 1 1 | 110 | | 0.675118 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.046350 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.046350 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.046969 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.046969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3261 %
Double Excitation Contribution : 3.6739 %
||T1||/||T2|| : 5.1205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.716146 |
| 1 1 | 3 2 | 46 | | -0.314566 |
| 2 2 | 1 1 | 87 | | -0.339952 |
| 2 2 | 2 1 | 88 | | 0.206248 |
| 3 3 | 1 1 | 110 | | -0.339952 |
| 3 3 | 2 1 | 111 | | 0.206248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.042545 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044995 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038335
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2106335852 5.7316314137
2 0.4652703576 12.6606504611
3 0.4847930593 13.1918901986
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.080596496657506
@@ 1 2 -459.825959724270490
@@ 1 3 -459.806437022544742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4898 %
Double Excitation Contribution (+/-): 0.1373 % / 0.3728 %
||T1||/||T2|| : 13.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.931413 |
| 1 1 | 2 2 | 45 | | 0.283810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014952 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.015535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1083 %
Double Excitation Contribution (+/-): 0.3424 % / 0.5492 %
||T1||/||T2|| : 10.5428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.659667 |
| 2 2 | 2 1 | 88 | | -0.205820 |
| 3 3 | 1 1 | 110 | | 0.659667 |
| 3 3 | 2 1 | 111 | | -0.205820 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.023163 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.023163 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9511 %
Double Excitation Contribution (+/-): 0.2993 % / 0.7496 %
||T1||/||T2|| : 9.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667612 |
| 2 2 | 2 1 | 88 | | -0.205368 |
| 3 3 | 1 1 | 110 | | -0.667612 |
| 3 3 | 2 1 | 111 | | 0.205368 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.022623 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.022623 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920166736 5.2250394806
2 0.4250547591 11.5663283610
3 0.4652384287 12.6597816322
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.099213408209835
@@ 2 2 -459.866175322698155
@@ 2 3 -459.825991653146559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.945780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.116767 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.052628 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.045648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5757 %
Double Excitation Contribution : 4.4243 %
||T1||/||T2|| : 4.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.919792 |
| 1 2 | 3 1 | 49 | | 0.245214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053375 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.093507 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.076482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9869 %
Double Excitation Contribution : 4.0131 %
||T1||/||T2|| : 4.8906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.217903 |
| 1 2 | 3 1 | 49 | | 0.944321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.040987 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072344 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.055576 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.048294 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.056473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040066
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726339307 4.6976082146
2 0.4092537631 11.1363613865
3 0.4563316507 12.4174158746
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.118596151179759
@@ 2 2 -459.881976318753971
@@ 2 3 -459.834898431124429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.2222 % / 0.9306 %
||T1||/||T2|| : 9.2597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.954181 |
| 1 2 | 2 1 | 48 | | 0.211345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.048440 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.024415 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7322 %
Double Excitation Contribution (+/-): 0.3813 % / 0.8865 %
||T1||/||T2|| : 8.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.897274 |
| 1 2 | 3 1 | 49 | | 0.332006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025190 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.037568 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.042650 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6206 %
Double Excitation Contribution (+/-): 0.4253 % / 0.9541 %
||T1||/||T2|| : 8.4555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.293136 |
| 1 2 | 3 1 | 49 | | 0.928412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031069 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.027079 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.030426 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.026743 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.023712 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.028380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023490
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920166736 5.2250394806
2 0.4250547591 11.5663283610
3 0.4652384287 12.6597816322
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.099213408209835
@@ 3 2 -459.866175322698155
@@ 3 3 -459.825991653146559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.945780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.045648 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.116767 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.052628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5757 %
Double Excitation Contribution : 4.4243 %
||T1||/||T2|| : 4.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.919792 |
| 1 3 | 3 1 | 60 | | 0.245214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053375 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.093507 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.076482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9869 %
Double Excitation Contribution : 4.0131 %
||T1||/||T2|| : 4.8906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.217903 |
| 1 3 | 3 1 | 60 | | 0.944321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.056473 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.040987 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.048294 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.055576 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040066
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726339307 4.6976082146
2 0.4092537631 11.1363613865
3 0.4563316507 12.4174158746
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.118596151179759
@@ 3 2 -459.881976318753971
@@ 3 3 -459.834898431124429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.2222 % / 0.9306 %
||T1||/||T2|| : 9.2597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.954181 |
| 1 3 | 2 1 | 59 | | 0.211345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025220 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.048440 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.024415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7322 %
Double Excitation Contribution (+/-): 0.3813 % / 0.8865 %
||T1||/||T2|| : 8.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.897274 |
| 1 3 | 3 1 | 60 | | 0.332006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025190 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.037568 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.042650 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6206 %
Double Excitation Contribution (+/-): 0.4253 % / 0.9541 %
||T1||/||T2|| : 8.4555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.293136 |
| 1 3 | 3 1 | 60 | | 0.928412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.023712 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.028380 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.030426 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.026743 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.027079 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023490
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4986865019 13.5699500048
2 0.5009214908 13.6307671445
3 0.5491708615 14.9436993092
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.792543579883841
@@ 4 2 -459.790308591056942
@@ 4 3 -459.742059220330134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3684 %
Double Excitation Contribution : 3.6316 %
||T1||/||T2|| : 5.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.673409 |
| 3 2 | 1 1 | 23 | | 0.673384 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043522 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046225 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050169 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043523 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.046229 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196335
Printed all double excitations greater than 0.038113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5041 %
Double Excitation Contribution : 3.4959 %
||T1||/||T2|| : 5.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.666038 |
| 3 2 | 1 1 | 23 | | 0.666049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.040963 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046247 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.040964 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.040963 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.046246 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.040962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7415 %
Double Excitation Contribution : 3.2585 %
||T1||/||T2|| : 5.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.659343 |
| 3 2 | 2 1 | 24 | | -0.659397 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.039706 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.039700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036102
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4847919594 13.1918602678
2 0.5024057928 13.6711570574
3 0.5279473184 14.3661773242
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.806438122478824
@@ 4 2 -459.788824289025115
@@ 4 3 -459.763282763409677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9510 %
Double Excitation Contribution (+/-): 0.2993 % / 0.7496 %
||T1||/||T2|| : 9.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667605 |
| 2 3 | 2 1 | 47 | | -0.205402 |
| 3 2 | 1 1 | 23 | | 0.667606 |
| 3 2 | 2 1 | 24 | | -0.205404 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.022615 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.022616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8066 %
Double Excitation Contribution (+/-): 0.3183 % / 0.8751 %
||T1||/||T2|| : 9.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676823 |
| 3 2 | 1 1 | 23 | | -0.676823 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.023478 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024216 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.023478 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0844 %
Double Excitation Contribution (+/-): 0.2544 % / 0.6612 %
||T1||/||T2|| : 10.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.203616 |
| 2 3 | 2 1 | 47 | | 0.655119 |
| 3 2 | 1 1 | 23 | | 0.203621 |
| 3 2 | 2 1 | 24 | | 0.655124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004335 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004004 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004335 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004870 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.003999 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.003916 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004003 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004870 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.003998 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.003916 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008912 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | -0.003851 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005992 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004236 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005543 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.003953 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.005165 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006022 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013013 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005647 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006252 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.003952 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006022 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013013 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005647 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006252 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005992 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005542 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008912 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | 0.003851 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004236 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.005165 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004389 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004389 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.009184 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.004130 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.008236 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.009184 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005544 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.004130 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.003844 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004067 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.004572 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.003844 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004066 |
| 4 1 2 2 | 6 24 1 1 | 52 70 | (+) 6952 | -0.003859 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.004610 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004389 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004388 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.004610 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005808 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.019009 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.018247 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007657 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008441 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011120 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004406 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006541 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.007229 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012102 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.004024 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005253 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003968 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.004030 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003913 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004541 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007891 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005499 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007470 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008156 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004175 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.004362 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005517 |
| 3 1 2 1 | 11 8 1 2 | 33 51 | (-) 13433 | 0.003871 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006560 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005368 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006292 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007167 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004317 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.015150 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007125 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004084 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004423 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003913 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004541 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005498 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004175 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.004362 |
| 4 2 1 2 | 9 10 1 1 | 9 96 | (-) 16469 | 0.003871 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005808 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005368 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006292 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007167 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004317 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007891 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011119 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006541 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005517 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003968 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004406 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.004030 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004424 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006560 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.019009 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.018247 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007657 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008441 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007470 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008156 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.015150 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007125 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004084 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.007228 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012102 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.004024 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.003827
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.2912300818314861
Iter. 1: Coupled cluster CCSD energy : -460.3042510779563941
Iter. 2: Coupled cluster CCSD energy : -460.3102843359355916
Iter. 3: Coupled cluster CCSD energy : -460.3102829766542072
Iter. 4: Coupled cluster CCSD energy : -460.3103002654755755
Iter. 5: Coupled cluster CCSD energy : -460.3103077520864872
Iter. 6: Coupled cluster CCSD energy : -460.3103075637939128
Iter. 7: Coupled cluster CCSD energy : -460.3103081421520528
Iter. 8: Coupled cluster CCSD energy : -460.3103083844922594
Iter. 9: Coupled cluster CCSD energy : -460.3103082634632983
Iter. 10: Coupled cluster CCSD energy : -460.3103082189357451
Iter. 11: Coupled cluster CCSD energy : -460.3103082202162000
CCSD energy converged to within 0.10D-07 is -460.310308220216
Final 2-norm of the CC vector function: 5.34600448D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.2912300818
Total CCSD energy: -460.3103082202
+--------------------------------------------+
! 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: 21356
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 0.3578814845 9.7384505768
2 0.4957269411 13.4894162572
3 0.5256153771 14.3027219737
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.952426735699703
@@ 1 2 -459.814581279126912
@@ 1 3 -459.784692843086532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6444 %
Double Excitation Contribution : 5.3556 %
||T1||/||T2|| : 4.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.924132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.105631 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.051711 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048943 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6875 %
Double Excitation Contribution : 4.3125 %
||T1||/||T2|| : 4.7105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.670553 |
| 3 3 | 1 1 | 110 | | 0.670553 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.051335 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051335 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.050773 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.050773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2023 %
Double Excitation Contribution : 5.7977 %
||T1||/||T2|| : 4.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.738942 |
| 1 1 | 3 2 | 46 | | -0.322998 |
| 2 2 | 1 1 | 87 | | -0.292319 |
| 2 2 | 2 1 | 88 | | 0.204632 |
| 3 3 | 1 1 | 110 | | -0.292319 |
| 3 3 | 2 1 | 111 | | 0.204632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.072827 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.064549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194116
Printed all double excitations greater than 0.048157
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.2097909239 5.7087014334
2 0.4634017378 12.6098027317
3 0.4825596155 13.1311151006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.100517296338751
@@ 1 2 -459.846906482386373
@@ 1 3 -459.827748604750923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2971 %
Double Excitation Contribution (+/-): 0.1471 % / 0.5558 %
||T1||/||T2|| : 11.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.929812 |
| 1 1 | 2 2 | 45 | | 0.285670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017045 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8979 %
Double Excitation Contribution (+/-): 0.3357 % / 0.7664 %
||T1||/||T2|| : 9.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.654569 |
| 2 2 | 2 1 | 88 | | -0.218991 |
| 3 3 | 1 1 | 110 | | 0.654569 |
| 3 3 | 2 1 | 111 | | -0.218991 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027354 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027354 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.2503 % / 1.0232 %
||T1||/||T2|| : 8.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.665748 |
| 2 2 | 2 1 | 88 | | -0.207766 |
| 3 3 | 1 1 | 110 | | -0.665748 |
| 3 3 | 2 1 | 111 | | 0.207766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.026724 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.026724 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022570
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.1852063051 5.0397199269
2 0.4240265208 11.5383485715
3 0.4654593556 12.6657933582
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.125101915091022
@@ 2 2 -459.886281699458721
@@ 2 3 -459.844848864659525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4138 %
Double Excitation Contribution : 8.5862 %
||T1||/||T2|| : 3.2629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.921906 |
| 1 2 | 2 1 | 48 | | 0.197544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.184709 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.078535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191221
Printed all double excitations greater than 0.058605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2979 %
Double Excitation Contribution : 5.7021 %
||T1||/||T2|| : 4.0666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.890983 |
| 1 2 | 3 1 | 49 | | 0.302384 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.104240 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1609 %
Double Excitation Contribution : 4.8391 %
||T1||/||T2|| : 4.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.264893 |
| 1 2 | 3 1 | 49 | | 0.922931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073750 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.051892 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.055996 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.054554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195101
Printed all double excitations greater than 0.043996
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1686994495 4.5905455360
2 0.4078653759 11.0985814507
3 0.4571987086 12.4410097194
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.141608770729704
@@ 2 2 -459.902442844272798
@@ 2 3 -459.853109511637740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0572 %
Double Excitation Contribution (+/-): 0.1690 % / 1.7738 %
||T1||/||T2|| : 7.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.947143 |
| 1 2 | 2 1 | 48 | | 0.222188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.080175 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.038383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4703 %
Double Excitation Contribution (+/-): 0.3093 % / 1.2204 %
||T1||/||T2|| : 8.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.873687 |
| 1 2 | 3 1 | 49 | | 0.379445 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.030589 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.3169 % / 1.1582 %
||T1||/||T2|| : 8.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.331522 |
| 1 2 | 3 1 | 49 | | 0.907970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031926 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025941 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.025189 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030169 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.027358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.1852063051 5.0397199269
2 0.4240265208 11.5383485715
3 0.4654593556 12.6657933582
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.125101915091193
@@ 3 2 -459.886281699458891
@@ 3 3 -459.844848864659696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4138 %
Double Excitation Contribution : 8.5862 %
||T1||/||T2|| : 3.2629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.921906 |
| 1 3 | 2 1 | 59 | | 0.197544 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.184709 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.078535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191221
Printed all double excitations greater than 0.058605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2979 %
Double Excitation Contribution : 5.7021 %
||T1||/||T2|| : 4.0666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.890983 |
| 1 3 | 3 1 | 60 | | 0.302384 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.104240 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1609 %
Double Excitation Contribution : 4.8391 %
||T1||/||T2|| : 4.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.264893 |
| 1 3 | 3 1 | 60 | | 0.922931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.054554 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.055996 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.051892 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195101
Printed all double excitations greater than 0.043996
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1686994495 4.5905455360
2 0.4078653759 11.0985814507
3 0.4571987086 12.4410097194
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.141608770729874
@@ 3 2 -459.902442844272969
@@ 3 3 -459.853109511637911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0572 %
Double Excitation Contribution (+/-): 0.1690 % / 1.7738 %
||T1||/||T2|| : 7.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.947143 |
| 1 3 | 2 1 | 59 | | 0.222188 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.080175 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.038383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4703 %
Double Excitation Contribution (+/-): 0.3093 % / 1.2204 %
||T1||/||T2|| : 8.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.873687 |
| 1 3 | 3 1 | 60 | | 0.379445 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.030589 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.3169 % / 1.1582 %
||T1||/||T2|| : 8.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.331522 |
| 1 3 | 3 1 | 60 | | 0.907970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.027358 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.025189 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030169 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025941 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.4957268473 13.4894137060
2 0.4977360906 13.5440879971
3 0.5445608414 14.8182542804
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.814581372883708
@@ 4 2 -459.812572129592866
@@ 4 3 -459.765747378840558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1230 %
Double Excitation Contribution : 4.8770 %
||T1||/||T2|| : 4.4164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.668574 |
| 3 2 | 1 1 | 23 | | 0.668574 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045245 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051184 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056001 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045245 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.051184 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2878 %
Double Excitation Contribution : 4.7122 %
||T1||/||T2|| : 4.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.660716 |
| 3 2 | 1 1 | 23 | | 0.660716 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051699 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3528 %
Double Excitation Contribution : 4.6472 %
||T1||/||T2|| : 4.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.651338 |
| 3 2 | 2 1 | 24 | | -0.651377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009016 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.009017 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009988 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010847 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010137 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009986 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010847 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010136 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.012844 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.009503 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033309 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015932 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | -0.009711 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.015150 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | 158 | 0.015827 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033309 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015827 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | 0.009710 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.016402 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016401 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033307 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | -0.009710 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015826 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016401 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.012843 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.015149 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.009503 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033307 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | -0.009710 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015931 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | 6802 | 0.015826 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.016401 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.030862 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010147 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010931 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | 4657 | 0.009492 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.011021 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.030861 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010147 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010930 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.030861 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010147 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010930 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.009492 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.009492 |
| 4 1 2 2 | 1 23 1 1 | 47 69 | 6847 | -0.011020 |
| 1 1 3 2 | 1 12 1 1 | 58 58 | 5758 | -0.011020 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.030860 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.011020 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010146 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010930 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | 6790 | -0.009491 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021165 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011405 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015087 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.038160 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.017352 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008811 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021831 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013176 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.027543 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011485 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.009294 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010373 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015547 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021166 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011405 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.010384 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010723 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010953 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.016326 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018302 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.010802 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010384 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015547 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.010384 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015087 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011505 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021166 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.010846 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.008907 |
| 2 1 3 1 | 11 2 1 2 | 56 45 | 13048 | 0.011405 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.037347 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018313 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015547 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015546 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010346 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010723 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.016325 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.010801 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010384 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015087 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010952 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011504 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021165 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.010845 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.008907 |
| 3 2 2 2 | 10 4 1 1 | 32 90 | 16084 | 0.011405 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021829 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013175 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015546 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010372 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015546 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010345 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015087 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.038158 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.017351 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018300 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.037345 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018312 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015546 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008811 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.027542 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011485 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.009293 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.008623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4825609824 13.1311522977
2 0.4989962986 13.5783800012
3 0.5246027590 14.2751672329
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.827747237783115
@@ 4 2 -459.811311921593642
@@ 4 3 -459.785705461210910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.2502 % / 1.0232 %
||T1||/||T2|| : 8.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665745 |
| 2 3 | 2 1 | 47 | | -0.207768 |
| 3 2 | 1 1 | 23 | | 0.665745 |
| 3 2 | 2 1 | 24 | | -0.207768 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026727 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5378 %
Double Excitation Contribution (+/-): 0.2590 % / 1.2032 %
||T1||/||T2|| : 8.2093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676322 |
| 3 2 | 1 1 | 23 | | -0.676322 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.026582 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027024 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026582 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7952 %
Double Excitation Contribution (+/-): 0.1990 % / 1.0058 %
||T1||/||T2|| : 9.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.205635 |
| 2 3 | 2 1 | 47 | | 0.651851 |
| 3 2 | 1 1 | 23 | | 0.205635 |
| 3 2 | 2 1 | 24 | | 0.651852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005301 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005273 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005072 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005301 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005273 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005072 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004698 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005487 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009703 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.005093 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.013808 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004613 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004891 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.011435 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004492 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006673 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005911 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016713 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008037 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.005165 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007792 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004492 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005911 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016713 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.005165 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008037 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007792 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004698 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005487 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.005093 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.013808 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.011435 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004613 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009703 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004891 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006673 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004452 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.017381 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005335 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006095 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004959 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.017381 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006319 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005335 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006095 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005053 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005053 |
| 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.005946 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005170 |
| 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.005946 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004452 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005170 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006397 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015646 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.018506 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006048 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008444 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011076 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006675 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004949 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012885 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005416 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.004449 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004526 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005648 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005754 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008241 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006486 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009053 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005413 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005127 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007937 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007492 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005957 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006362 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010978 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005456 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004606 |
| 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005672 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017464 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008096 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005595 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005350 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004526 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005648 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008241 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005413 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005127 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006397 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005957 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006362 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010978 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005456 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004606 |
| 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005672 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005754 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011076 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006675 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007937 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.004449 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005350 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007492 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015645 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.018506 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006048 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008444 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006486 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009053 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017464 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008096 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005595 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004949 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012885 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.004391
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3103082202162000
Iter. 1: Coupled cluster CC3 energy : -460.3207183123114419
Iter. 2: Coupled cluster CC3 energy : -460.3211870173605575
Iter. 3: Coupled cluster CC3 energy : -460.3214416008982539
Iter. 4: Coupled cluster CC3 energy : -460.3214633831671563
Iter. 5: Coupled cluster CC3 energy : -460.3214587022755495
Iter. 6: Coupled cluster CC3 energy : -460.3214590357348470
Iter. 7: Coupled cluster CC3 energy : -460.3214592942681520
Iter. 8: Coupled cluster CC3 energy : -460.3214591287306803
Iter. 9: Coupled cluster CC3 energy : -460.3214591016756003
Iter. 10: Coupled cluster CC3 energy : -460.3214590857946291
Iter. 11: Coupled cluster CC3 energy : -460.3214590837329752
CC3 energy converged to within 0.10D-07 is -460.321459083733
Final 2-norm of the CC vector function: 1.51742930D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.3103082202
Total CC3 energy: -460.3214590837
+--------------------------------------------+
! 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: 21356
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= 0.525615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533963010 9.6164025246
2 0.4937385462 13.4353092800
3 0.5221860771 14.2094059744
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.968062782742891
@@ 1 2 -459.827720537529274
@@ 1 3 -459.799273006585224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5254 %
Double Excitation Contribution : 6.4746 %
||T1||/||T2|| : 3.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.921872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.124335 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061760 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056057 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.193417
Printed all double excitations greater than 0.050891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5028 %
Double Excitation Contribution : 5.4972 %
||T1||/||T2|| : 4.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.666088 |
| 3 3 | 1 1 | 110 | | 0.666088 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.065002 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065002 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057283 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3251 %
Double Excitation Contribution : 8.6749 %
||T1||/||T2|| : 3.2446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.748588 |
| 1 1 | 3 2 | 46 | | -0.311867 |
| 2 2 | 1 1 | 87 | | -0.251595 |
| 2 2 | 2 1 | 88 | | 0.209081 |
| 3 3 | 1 1 | 110 | | -0.251595 |
| 3 3 | 2 1 | 111 | | 0.209081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.086291 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.104550 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.081362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.191128
Printed all double excitations greater than 0.058906
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= 0.522186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353405 9.616642
2 0.493738 13.435282
3 0.522192 14.209561
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.799267291633157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5254 %
Double Excitation Contribution : 6.4746 %
||T1||/||T2|| : 3.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.921872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.124335 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061760 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056057 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.193417
Printed all double excitations greater than 0.050890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5028 %
Double Excitation Contribution : 5.4972 %
||T1||/||T2|| : 4.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.666088 |
| 3 3 | 1 1 | 110 | | 0.666088 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.065002 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065002 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057283 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3249 %
Double Excitation Contribution : 8.6751 %
||T1||/||T2|| : 3.2446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.748589 |
| 1 1 | 3 2 | 46 | | -0.311866 |
| 2 2 | 1 1 | 87 | | -0.251601 |
| 2 2 | 2 1 | 88 | | 0.209085 |
| 3 3 | 1 1 | 110 | | -0.251601 |
| 3 3 | 2 1 | 111 | | 0.209085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.086295 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.104552 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.081360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.191128
Printed all double excitations greater than 0.058907
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= 0.493738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353500 9.619212
2 0.493774 13.436281
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.827684813928386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5405 %
Double Excitation Contribution : 6.4595 %
||T1||/||T2|| : 3.8054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.921893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.124103 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061652 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055988 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.193433
Printed all double excitations greater than 0.050831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5249 %
Double Excitation Contribution : 5.4751 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.666181 |
| 3 3 | 1 1 | 110 | | 0.666181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.064733 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064733 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057170 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046798
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353930 9.630923
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353929 9.630897
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.967530124722032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6057 %
Double Excitation Contribution : 6.3943 %
||T1||/||T2|| : 3.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.123064 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061135 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055680 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.051045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.193500
Printed all double excitations greater than 0.050574
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.482560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2110107509 5.7418946146
2 0.4625801272 12.5874455691
3 0.4811666493 13.0932105638
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.110448332852798
@@ 1 2 -459.858878956534397
@@ 1 3 -459.840292434406251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1844 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6420 %
||T1||/||T2|| : 11.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.929889 |
| 1 1 | 2 2 | 45 | | 0.284609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019285 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5871 %
Double Excitation Contribution (+/-): 0.4471 % / 0.9658 %
||T1||/||T2|| : 8.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.653586 |
| 2 2 | 2 1 | 88 | | -0.219284 |
| 3 3 | 1 1 | 110 | | 0.653586 |
| 3 3 | 2 1 | 111 | | -0.219284 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033703 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.033703 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3563 %
Double Excitation Contribution (+/-): 0.3330 % / 1.3107 %
||T1||/||T2|| : 7.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.665089 |
| 2 2 | 2 1 | 88 | | -0.205798 |
| 3 3 | 1 1 | 110 | | -0.665089 |
| 3 3 | 2 1 | 111 | | 0.205798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033362 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.033362 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025641
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= 0.481167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211011 5.741892
2 0.462578 12.587390
3 0.481164 13.093149
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.840294695177874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1844 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6420 %
||T1||/||T2|| : 11.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.929889 |
| 1 1 | 2 2 | 45 | | 0.284609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019285 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5871 %
Double Excitation Contribution (+/-): 0.4471 % / 0.9658 %
||T1||/||T2|| : 8.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.653586 |
| 2 2 | 2 1 | 88 | | -0.219284 |
| 3 3 | 1 1 | 110 | | 0.653586 |
| 3 3 | 2 1 | 111 | | -0.219284 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033703 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.033703 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3563 %
Double Excitation Contribution (+/-): 0.3330 % / 1.3107 %
||T1||/||T2|| : 7.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.665089 |
| 2 2 | 2 1 | 88 | | -0.205798 |
| 3 3 | 1 1 | 110 | | -0.665089 |
| 3 3 | 2 1 | 111 | | 0.205798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033362 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.033362 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025641
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= 0.462578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211025 5.742270
2 0.462588 12.587663
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.858870951928850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1852 %
Double Excitation Contribution (+/-): 0.1734 % / 0.6415 %
||T1||/||T2|| : 11.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.929895 |
| 1 1 | 2 2 | 45 | | 0.284612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019270 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5898 %
Double Excitation Contribution (+/-): 0.4460 % / 0.9642 %
||T1||/||T2|| : 8.3613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.653584 |
| 2 2 | 2 1 | 88 | | -0.219320 |
| 3 3 | 1 1 | 110 | | 0.653584 |
| 3 3 | 2 1 | 111 | | -0.219320 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033655 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.033655 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023751
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211208 5.747257
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211208 5.747257
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.110251260301311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1955 %
Double Excitation Contribution (+/-): 0.1708 % / 0.6337 %
||T1||/||T2|| : 11.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.929904 |
| 1 1 | 2 2 | 45 | | 0.284687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019031 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.465459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785497423 4.8585856384
2 0.4208943809 11.4531187116
3 0.4627619499 12.5923932157
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.142909341431164
@@ 2 2 -459.900564702792565
@@ 2 3 -459.858697133860346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9085 %
Double Excitation Contribution : 11.0915 %
||T1||/||T2|| : 2.8312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.907726 |
| 1 2 | 2 1 | 48 | | 0.200936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.221974 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188583
Printed all double excitations greater than 0.066608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5371 %
Double Excitation Contribution : 7.4629 %
||T1||/||T2|| : 3.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.192425 |
| 1 2 | 2 1 | 48 | | 0.885019 |
| 1 2 | 3 1 | 49 | | 0.286817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056085 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133784 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7025 %
Double Excitation Contribution : 6.2975 %
||T1||/||T2|| : 3.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.251127 |
| 1 2 | 3 1 | 49 | | 0.920732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051108 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085070 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062852 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070891 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.069525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050189
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= 0.462762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178558 4.858821
2 0.420893 11.453091
3 0.462761 12.592365
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.858698173729749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9086 %
Double Excitation Contribution : 11.0914 %
||T1||/||T2|| : 2.8313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.907729 |
| 1 2 | 2 1 | 48 | | 0.200920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.221974 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188583
Printed all double excitations greater than 0.066607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5370 %
Double Excitation Contribution : 7.4630 %
||T1||/||T2|| : 3.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.192408 |
| 1 2 | 2 1 | 48 | | 0.885030 |
| 1 2 | 3 1 | 49 | | 0.286792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056086 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133787 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7027 %
Double Excitation Contribution : 6.2973 %
||T1||/||T2|| : 3.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.251079 |
| 1 2 | 3 1 | 49 | | 0.920748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051108 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085072 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062853 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070884 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.069524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050189
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= 0.420893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178713 4.863026
2 0.420947 11.454561
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.900511713210676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9646 %
Double Excitation Contribution : 11.0354 %
||T1||/||T2|| : 2.8393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.908061 |
| 1 2 | 2 1 | 48 | | 0.200810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.221154 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.089918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.188642
Printed all double excitations greater than 0.066439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5804 %
Double Excitation Contribution : 7.4196 %
||T1||/||T2|| : 3.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.885289 |
| 1 2 | 3 1 | 49 | | 0.286837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055808 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133033 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054478
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179534 4.885368
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179532 4.885307
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.141927346920113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2291 %
Double Excitation Contribution : 10.7709 %
||T1||/||T2|| : 2.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.909621 |
| 1 2 | 2 1 | 48 | | 0.200280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.217247 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.088886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.188922
Printed all double excitations greater than 0.065638
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.457199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640906135 4.4651327293
2 0.4056465231 11.0382033941
3 0.4547637469 12.3747510414
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.157368470230608
@@ 2 2 -459.915812560612949
@@ 2 3 -459.866695336841872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4797 %
Double Excitation Contribution (+/-): 0.2097 % / 2.3105 %
||T1||/||T2|| : 6.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.943307 |
| 1 2 | 2 1 | 48 | | 0.225865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.097463 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.044220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4544 % / 1.6579 %
||T1||/||T2|| : 6.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.873284 |
| 1 2 | 3 1 | 49 | | 0.371028 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.041846 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.067494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9237 %
Double Excitation Contribution (+/-): 0.4603 % / 1.6161 %
||T1||/||T2|| : 6.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.328022 |
| 1 2 | 3 1 | 49 | | 0.907611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.043471 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037254 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031323 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.033773 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.036701 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.034134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028819
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= 0.454764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164090 4.465122
2 0.405641 11.038041
3 0.454757 12.374571
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.866701962874117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4797 %
Double Excitation Contribution (+/-): 0.2098 % / 2.3105 %
||T1||/||T2|| : 6.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.943309 |
| 1 2 | 2 1 | 48 | | 0.225854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.097463 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.044220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4544 % / 1.6580 %
||T1||/||T2|| : 6.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.873308 |
| 1 2 | 3 1 | 49 | | 0.370973 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.041848 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.067497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution (+/-): 0.4602 % / 1.6160 %
||T1||/||T2|| : 6.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.327954 |
| 1 2 | 3 1 | 49 | | 0.907640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.043472 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037255 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031324 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.033770 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.036696 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.034134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028818
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= 0.405641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164231 4.468944
2 0.405690 11.039398
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.915768661652407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4951 %
Double Excitation Contribution (+/-): 0.2086 % / 2.2963 %
||T1||/||T2|| : 6.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.943441 |
| 1 2 | 2 1 | 48 | | 0.225683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.097018 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.044102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9053 %
Double Excitation Contribution (+/-): 0.4495 % / 1.6452 %
||T1||/||T2|| : 6.8366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.873452 |
| 1 2 | 3 1 | 49 | | 0.370954 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.041477 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.067052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028946
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164855 4.485922
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164855 4.485920
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 -460.156604541970637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5592 %
Double Excitation Contribution (+/-): 0.2040 % / 2.2368 %
||T1||/||T2|| : 6.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.943922 |
| 1 2 | 2 1 | 48 | | 0.225097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.095106 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.043562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031246
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.465459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785497423 4.8585856384
2 0.4208943809 11.4531187116
3 0.4627619499 12.5923932157
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.142909341431050
@@ 3 2 -459.900564702792508
@@ 3 3 -459.858697133860289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9085 %
Double Excitation Contribution : 11.0915 %
||T1||/||T2|| : 2.8312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.907726 |
| 1 3 | 2 1 | 59 | | 0.200936 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.221974 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188583
Printed all double excitations greater than 0.066608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5371 %
Double Excitation Contribution : 7.4629 %
||T1||/||T2|| : 3.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.192425 |
| 1 3 | 2 1 | 59 | | 0.885019 |
| 1 3 | 3 1 | 60 | | 0.286817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056085 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133784 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7025 %
Double Excitation Contribution : 6.2975 %
||T1||/||T2|| : 3.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.251127 |
| 1 3 | 3 1 | 60 | | 0.920732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.069525 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051108 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070891 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062852 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050189
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= 0.462762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178558 4.858821
2 0.420893 11.453091
3 0.462761 12.592365
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.858698173729636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9086 %
Double Excitation Contribution : 11.0914 %
||T1||/||T2|| : 2.8313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.907729 |
| 1 3 | 2 1 | 59 | | 0.200920 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.221974 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188583
Printed all double excitations greater than 0.066607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5370 %
Double Excitation Contribution : 7.4630 %
||T1||/||T2|| : 3.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.192408 |
| 1 3 | 2 1 | 59 | | 0.885030 |
| 1 3 | 3 1 | 60 | | 0.286792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056086 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133787 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7027 %
Double Excitation Contribution : 6.2973 %
||T1||/||T2|| : 3.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.251079 |
| 1 3 | 3 1 | 60 | | 0.920748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.069524 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051108 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070884 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062853 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050189
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= 0.420893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178713 4.863026
2 0.420947 11.454561
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.900511713210619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9646 %
Double Excitation Contribution : 11.0354 %
||T1||/||T2|| : 2.8393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.908061 |
| 1 3 | 2 1 | 59 | | 0.200810 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.221154 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.089918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.188642
Printed all double excitations greater than 0.066439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5804 %
Double Excitation Contribution : 7.4196 %
||T1||/||T2|| : 3.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.885289 |
| 1 3 | 3 1 | 60 | | 0.286837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055808 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133033 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054478
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179534 4.885368
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179532 4.885307
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.141927346919999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2291 %
Double Excitation Contribution : 10.7709 %
||T1||/||T2|| : 2.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.909621 |
| 1 3 | 2 1 | 59 | | 0.200280 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.217247 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.088886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.188922
Printed all double excitations greater than 0.065638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.457199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640906135 4.4651327293
2 0.4056465231 11.0382033941
3 0.4547637469 12.3747510414
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.157368470230551
@@ 3 2 -459.915812560612892
@@ 3 3 -459.866695336841815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4797 %
Double Excitation Contribution (+/-): 0.2097 % / 2.3105 %
||T1||/||T2|| : 6.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.943307 |
| 1 3 | 2 1 | 59 | | 0.225865 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.097463 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.044220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4544 % / 1.6579 %
||T1||/||T2|| : 6.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.873284 |
| 1 3 | 3 1 | 60 | | 0.371028 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.041846 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.067494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9237 %
Double Excitation Contribution (+/-): 0.4603 % / 1.6161 %
||T1||/||T2|| : 6.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.328022 |
| 1 3 | 3 1 | 60 | | 0.907611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.034134 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.043471 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.033773 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.036701 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031323 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028819
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= 0.454764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164090 4.465122
2 0.405641 11.038041
3 0.454757 12.374571
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.866701962874060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4797 %
Double Excitation Contribution (+/-): 0.2098 % / 2.3105 %
||T1||/||T2|| : 6.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.943309 |
| 1 3 | 2 1 | 59 | | 0.225854 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.097463 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.044220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4544 % / 1.6580 %
||T1||/||T2|| : 6.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.873308 |
| 1 3 | 3 1 | 60 | | 0.370973 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.041848 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.067497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution (+/-): 0.4602 % / 1.6160 %
||T1||/||T2|| : 6.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.327954 |
| 1 3 | 3 1 | 60 | | 0.907640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.034134 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.043472 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.033770 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.036696 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031324 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028818
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= 0.405641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164231 4.468944
2 0.405690 11.039398
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.915768661652351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4951 %
Double Excitation Contribution (+/-): 0.2086 % / 2.2963 %
||T1||/||T2|| : 6.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.943441 |
| 1 3 | 2 1 | 59 | | 0.225683 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.097018 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.044102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9053 %
Double Excitation Contribution (+/-): 0.4495 % / 1.6452 %
||T1||/||T2|| : 6.8366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.873452 |
| 1 3 | 3 1 | 60 | | 0.370954 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.041477 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.067052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028946
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164855 4.485922
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164855 4.485920
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 -460.156604541970580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5592 %
Double Excitation Contribution (+/-): 0.2040 % / 2.2368 %
||T1||/||T2|| : 6.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.943922 |
| 1 3 | 2 1 | 59 | | 0.225097 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.095106 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.043562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031246
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.544561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4937182737 13.4347576381
2 0.4957263508 13.4894001949
3 0.5428597426 14.7719650275
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.827740809998375
@@ 4 2 -459.825732732924507
@@ 4 3 -459.778599341153040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7572 %
Double Excitation Contribution : 6.2428 %
||T1||/||T2|| : 3.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663453 |
| 3 2 | 1 1 | 23 | | 0.663453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052700 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064900 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061571 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052700 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064900 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9806 %
Double Excitation Contribution : 6.0194 %
||T1||/||T2|| : 3.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.655435 |
| 3 2 | 1 1 | 23 | | 0.655435 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049541 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065369 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049541 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049541 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.065369 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.193887
Printed all double excitations greater than 0.049069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.646201 |
| 3 2 | 2 1 | 24 | | -0.646234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.049955 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.049952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048174
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= 0.542860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493719 13.434765
2 0.495726 13.489397
3 0.542860 14.771976
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.778598935701154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7572 %
Double Excitation Contribution : 6.2428 %
||T1||/||T2|| : 3.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663453 |
| 3 2 | 1 1 | 23 | | 0.663453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052700 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064900 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061571 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052700 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064900 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9806 %
Double Excitation Contribution : 6.0194 %
||T1||/||T2|| : 3.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.655434 |
| 3 2 | 1 1 | 23 | | 0.655434 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049541 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065369 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049541 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049541 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.065369 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.193887
Printed all double excitations greater than 0.049069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.646200 |
| 3 2 | 2 1 | 24 | | -0.646234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.049955 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.049952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048174
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= 0.495726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493771 13.436203
2 0.495769 13.490549
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.825690533046497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7997 %
Double Excitation Contribution : 6.2003 %
||T1||/||T2|| : 3.8895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663633 |
| 3 2 | 1 1 | 23 | | 0.663633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052499 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064529 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061399 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052499 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064529 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193700
Printed all double excitations greater than 0.049801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0140 %
Double Excitation Contribution : 5.9860 %
||T1||/||T2|| : 3.9630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.655559 |
| 3 2 | 1 1 | 23 | | 0.655559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049342 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064994 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049342 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049342 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.064994 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048932
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493772 13.436214
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.827687306277085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7997 %
Double Excitation Contribution : 6.2003 %
||T1||/||T2|| : 3.8895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663633 |
| 3 2 | 1 1 | 23 | | 0.663633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052499 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064529 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061399 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052499 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064529 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193700
Printed all double excitations greater than 0.049801
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.524603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4811377799 13.0924249880
2 0.4970700400 13.5259638384
3 0.5092537742 13.8575001105
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.840321303789892
@@ 4 2 -459.824389043708436
@@ 4 3 -459.812205309519356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3478 %
Double Excitation Contribution (+/-): 0.3351 % / 1.3170 %
||T1||/||T2|| : 7.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665057 |
| 2 3 | 2 1 | 47 | | -0.205802 |
| 3 2 | 1 1 | 23 | | 0.665057 |
| 3 2 | 2 1 | 24 | | -0.205802 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033508 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5439 %
Double Excitation Contribution (+/-): 0.3507 % / 2.1054 %
||T1||/||T2|| : 6.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674808 |
| 3 2 | 1 1 | 23 | | -0.674808 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.067531 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.033141 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197529
Printed all double excitations greater than 0.031344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9863 %
Double Excitation Contribution (+/-): 0.3574 % / 81.6564 %
||T1||/||T2|| : 0.4683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.168767 |
| 2 3 | 2 1 | 47 | | -0.243561 |
| 3 2 | 1 1 | 23 | | -0.168767 |
| 3 2 | 2 1 | 24 | | 0.243561 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.816758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.084820
Printed all double excitations greater than 0.181123
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= 0.509254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481146 13.092651
2 0.497101 13.526810
3 0.510063 13.879511
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= 0.510063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481147 13.092688
2 0.497102 13.526826
3 0.510024 13.878447
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.811435507766532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.3344 % / 1.3151 %
||T1||/||T2|| : 7.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665064 |
| 2 3 | 2 1 | 47 | | -0.205817 |
| 3 2 | 1 1 | 23 | | 0.665064 |
| 3 2 | 2 1 | 24 | | -0.205817 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033471 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6151 %
Double Excitation Contribution (+/-): 0.3504 % / 2.0346 %
||T1||/||T2|| : 6.3976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674892 |
| 3 2 | 1 1 | 23 | | -0.674892 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.063243 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.033149 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4440 %
Double Excitation Contribution (+/-): 0.3565 % / 82.1995 %
||T1||/||T2|| : 0.4597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.157098 |
| 2 3 | 2 1 | 47 | | -0.245695 |
| 3 2 | 1 1 | 23 | | -0.157098 |
| 3 2 | 2 1 | 24 | | 0.245695 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.819184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.083532
Printed all double excitations greater than 0.181721
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= 0.497102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481158 13.092986
2 0.497130 13.527604
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.824328781036229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3532 %
Double Excitation Contribution (+/-): 0.3337 % / 1.3131 %
||T1||/||T2|| : 7.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665073 |
| 2 3 | 2 1 | 47 | | -0.205822 |
| 3 2 | 1 1 | 23 | | 0.665073 |
| 3 2 | 2 1 | 24 | | -0.205822 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033423 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6218 %
Double Excitation Contribution (+/-): 0.3493 % / 2.0289 %
||T1||/||T2|| : 6.4069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674913 |
| 3 2 | 1 1 | 23 | | -0.674913 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.063078 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.033074 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030843
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481169 13.093283
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.840289765692432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3563 %
Double Excitation Contribution (+/-): 0.3330 % / 1.3107 %
||T1||/||T2|| : 7.7355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665083 |
| 2 3 | 2 1 | 47 | | -0.205828 |
| 3 2 | 1 1 | 23 | | 0.665083 |
| 3 2 | 2 1 | 24 | | -0.205828 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033369 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025641
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0609508516
Total MP2 energy: -460.2901218277
Total CC2 energy: -460.2912300818
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3602627 | 9.80325 | 79068.531 | 96.89 |
| ^1A1 | 2 | 0.4986865 | 13.56995 | 109449.044 | 96.86 |
| ^1A1 | 3 | 0.5281799 | 14.37251 | 115922.090 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2106336 | 5.73163 | 46228.728 | 99.49 |
| ^3A1 | 2 | 0.4652704 | 12.66065 | 102115.039 | 99.11 |
| ^3A1 | 3 | 0.4847931 | 13.19189 | 106399.777 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1920167 | 5.22504 | 42142.788 | 95.36 |
| ^1B1 | 2 | 0.4250548 | 11.56633 | 93288.736 | 95.58 |
| ^1B1 | 3 | 0.4652384 | 12.65978 | 102108.032 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1726339 | 4.69761 | 37888.768 | 98.85 |
| ^3B1 | 2 | 0.4092538 | 11.13636 | 89820.818 | 98.73 |
| ^3B1 | 3 | 0.4563317 | 12.41742 | 100153.220 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1920167 | 5.22504 | 42142.788 | 95.36 |
| ^1B2 | 2 | 0.4250548 | 11.56633 | 93288.736 | 95.58 |
| ^1B2 | 3 | 0.4652384 | 12.65978 | 102108.032 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1726339 | 4.69761 | 37888.768 | 98.85 |
| ^3B2 | 2 | 0.4092538 | 11.13636 | 89820.818 | 98.73 |
| ^3B2 | 3 | 0.4563317 | 12.41742 | 100153.220 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4986865 | 13.56995 | 109449.035 | 96.37 |
| ^1A2 | 2 | 0.5009215 | 13.63077 | 109939.559 | 96.50 |
| ^1A2 | 3 | 0.5491709 | 14.94370 | 120529.071 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4847920 | 13.19186 | 106399.536 | 98.95 |
| ^3A2 | 2 | 0.5024058 | 13.67116 | 110265.325 | 98.81 |
| ^3A2 | 3 | 0.5279473 | 14.36618 | 115871.042 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9309673440
2 ^1A1 -459.7925435401
3 ^1A1 -459.7630501698
1 ^3A1 -460.0805964967
2 ^3A1 -459.8259597243
3 ^3A1 -459.8064370225
1 ^1B1 -460.0992134082
2 ^1B1 -459.8661753227
3 ^1B1 -459.8259916531
1 ^3B1 -460.1185961512
2 ^3B1 -459.8819763188
3 ^3B1 -459.8348984311
1 ^1B2 -460.0992134082
2 ^1B2 -459.8661753227
3 ^1B2 -459.8259916531
1 ^3B2 -460.1185961512
2 ^3B2 -459.8819763188
3 ^3B2 -459.8348984311
1 ^1A2 -459.7925435799
2 ^1A2 -459.7903085911
3 ^1A2 -459.7420592203
1 ^3A2 -459.8064381225
2 ^3A2 -459.7888242890
3 ^3A2 -459.7632827634
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.2912300818
Total CCSD energy: -460.3103082202
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3578815 | 9.73845 | 78545.906 | 94.64 |
| ^1A1 | 2 | 0.4957269 | 13.48942 | 108799.487 | 95.69 |
| ^1A1 | 3 | 0.5256154 | 14.30272 | 115359.240 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2097909 | 5.70870 | 46043.785 | 99.30 |
| ^3A1 | 2 | 0.4634017 | 12.60980 | 101704.925 | 98.90 |
| ^3A1 | 3 | 0.4825596 | 13.13112 | 105909.593 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1852063 | 5.03972 | 40648.085 | 91.41 |
| ^1B1 | 2 | 0.4240265 | 11.53835 | 93063.063 | 94.30 |
| ^1B1 | 3 | 0.4654594 | 12.66579 | 102156.520 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1686994 | 4.59055 | 37025.249 | 98.06 |
| ^3B1 | 2 | 0.4078654 | 11.09858 | 89516.102 | 98.47 |
| ^3B1 | 3 | 0.4571987 | 12.44101 | 100343.517 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1852063 | 5.03972 | 40648.085 | 91.41 |
| ^1B2 | 2 | 0.4240265 | 11.53835 | 93063.063 | 94.30 |
| ^1B2 | 3 | 0.4654594 | 12.66579 | 102156.520 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1686994 | 4.59055 | 37025.249 | 98.06 |
| ^3B2 | 2 | 0.4078654 | 11.09858 | 89516.102 | 98.47 |
| ^3B2 | 3 | 0.4571987 | 12.44101 | 100343.517 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4957268 | 13.48941 | 108799.466 | 95.12 |
| ^1A2 | 2 | 0.4977361 | 13.54409 | 109240.444 | 95.29 |
| ^1A2 | 3 | 0.5445608 | 14.81825 | 119517.289 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4825610 | 13.13115 | 105909.893 | 98.73 |
| ^3A2 | 2 | 0.4989963 | 13.57838 | 109517.028 | 98.54 |
| ^3A2 | 3 | 0.5246028 | 14.27517 | 115136.996 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9524267357
2 ^1A1 -459.8145812791
3 ^1A1 -459.7846928431
1 ^3A1 -460.1005172963
2 ^3A1 -459.8469064824
3 ^3A1 -459.8277486048
1 ^1B1 -460.1251019151
2 ^1B1 -459.8862816995
3 ^1B1 -459.8448488647
1 ^3B1 -460.1416087707
2 ^3B1 -459.9024428443
3 ^3B1 -459.8531095116
1 ^1B2 -460.1251019151
2 ^1B2 -459.8862816995
3 ^1B2 -459.8448488647
1 ^3B2 -460.1416087707
2 ^3B2 -459.9024428443
3 ^3B2 -459.8531095116
1 ^1A2 -459.8145813729
2 ^1A2 -459.8125721296
3 ^1A2 -459.7657473788
1 ^3A2 -459.8277472378
2 ^3A2 -459.8113119216
3 ^3A2 -459.7857054612
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.3103082202
Total CC3 energy: -460.3214590837
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3539290 | 9.63090 | 77678.427 | 93.61 |
| ^1A1 | 2 | 0.4937743 | 13.43628 | 108370.925 | 94.52 |
| ^1A1 | 3 | 0.5221918 | 14.20956 | 114607.850 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2112078 | 5.74726 | 46354.759 | 99.20 |
| ^3A1 | 2 | 0.4625881 | 12.58766 | 101526.359 | 98.59 |
| ^3A1 | 3 | 0.4811644 | 13.09315 | 105603.376 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1795317 | 4.88531 | 39402.661 | 89.23 |
| ^1B1 | 2 | 0.4209474 | 11.45456 | 92387.268 | 92.58 |
| ^1B1 | 3 | 0.4627609 | 12.59236 | 101564.279 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1648545 | 4.48592 | 36181.389 | 97.56 |
| ^3B1 | 2 | 0.4056904 | 11.03940 | 89038.755 | 97.91 |
| ^3B1 | 3 | 0.4547571 | 12.37457 | 99807.651 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1795317 | 4.88531 | 39402.661 | 89.23 |
| ^1B2 | 2 | 0.4209474 | 11.45456 | 92387.268 | 92.58 |
| ^1B2 | 3 | 0.4627609 | 12.59236 | 101564.279 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1648545 | 4.48592 | 36181.389 | 97.56 |
| ^3B2 | 2 | 0.4056904 | 11.03940 | 89038.755 | 97.91 |
| ^3B2 | 3 | 0.4547571 | 12.37457 | 99807.651 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4937718 | 13.43621 | 108370.378 | 93.80 |
| ^1A2 | 2 | 0.4957686 | 13.49055 | 108808.619 | 94.01 |
| ^1A2 | 3 | 0.5428601 | 14.77198 | 119144.030 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4811693 | 13.09328 | 105604.458 | 98.36 |
| ^3A2 | 2 | 0.4971303 | 13.52760 | 109107.489 | 97.62 |
| ^3A2 | 3 | 0.5100236 | 13.87845 | 111937.235 | 17.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9675301247
2 ^1A1 -459.8276848139
3 ^1A1 -459.7992672916
1 ^3A1 -460.1102512603
2 ^3A1 -459.8588709519
3 ^3A1 -459.8402946952
1 ^1B1 -460.1419273469
2 ^1B1 -459.9005117132
3 ^1B1 -459.8586981737
1 ^3B1 -460.1566045420
2 ^3B1 -459.9157686617
3 ^3B1 -459.8667019629
1 ^1B2 -460.1419273469
2 ^1B2 -459.9005117132
3 ^1B2 -459.8586981737
1 ^3B2 -460.1566045420
2 ^3B2 -459.9157686617
3 ^3B2 -459.8667019629
1 ^1A2 -459.8276873063
2 ^1A2 -459.8256905330
3 ^1A2 -459.7785989357
1 ^3A2 -459.8402897657
2 ^3A2 -459.8243287810
3 ^3A2 -459.8114355078
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14340.134 3612.163
Date and time (Linux) : Wed Jan 22 19:45:38 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 59 minutes 5 seconds
Total wall time used in DALTON: 1 hour 0 minutes 14 seconds
Date and time (Linux) : Wed Jan 22 19:45:38 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink