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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 14:43:10 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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
2 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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.51437913 Isotope 1
6 : 0.00000000 0.00000000 -0.68562087 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6856208708
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.764705 0.000000 1.000000 0.000000
IC 2.764705 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 182796.72 MHz ( 6.097442 cm-1)
@ Nuclear repulsion energy : 40.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00130781 0.00332412 0.01108807
Time used in DERHAM is 0.19 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.17 seconds
Total CPU time used in HERMIT: 4.62 seconds
Total wall time used in HERMIT: 1.32 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
-0.040899
Huckel EWMO eigenvalues for symmetry : 2
-0.848368 -0.174732
Huckel EWMO eigenvalues for symmetry : 3
-0.848368 -0.174732
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:43:11 2020
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -109.563150956 6.88D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.945005
@ MULPOP C -1.09; O 1.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -110.588374803 2.08D+00 -1.03D+00 5 1 1 0
Virial theorem: -V/T = 1.893670
@ MULPOP C 0.48; O -0.48;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -110.691887517 2.90D-01 -1.04D-01 5 1 1 0
Virial theorem: -V/T = 1.918808
@ MULPOP C 0.22; O -0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -110.697566705 8.87D-02 -5.68D-03 5 1 1 0
Virial theorem: -V/T = 1.917418
@ MULPOP C 0.26; O -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -110.698118309 2.23D-02 -5.52D-04 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 6 -110.698158077 3.54D-03 -3.98D-05 5 1 1 0
Virial theorem: -V/T = 1.917774
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 7 -110.698159201 4.90D-04 -1.12D-06 5 1 1 0
Virial theorem: -V/T = 1.917786
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 8 -110.698159225 6.96D-05 -2.39D-08 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 9 -110.698159225 1.01D-05 -5.10D-10 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 10 -110.698159225 1.22D-06 -1.16D-11 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 11 -110.698159225 2.84D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -110.698159225309 2.84D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66302308 -11.30516592 -1.67768233 -0.78708297 -0.47137032
0.18678322 0.23486299 0.39582241 0.57292447 0.71963459
0.79069125 0.81254725 1.12971916 1.36176599 1.65881295
1.74981989 1.79304531 1.95941145 2.15331601 2.21545508
2.41175465 2.95869562 3.35869621 3.69279601 4.02333054
2 B1 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642
1.02899263 1.62486655 1.88531457 2.13167057 2.30617838
2.44569024 3.26462237 3.67726580 4.13798850 4.51864535
5.21349859 5.69378495 5.83265651 6.28382241 6.32924609
7.96409372
3 B2 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642
1.02899263 1.62486655 1.88531457 2.13167057 2.30617838
2.44569024 3.26462237 3.67726580 4.13798850 4.51864535
5.21349859 5.69378495 5.83265651 6.28382241 6.32924609
7.96409372
4 A2 0.57292447 1.36176599 1.79304531 2.21545508 3.69279601
4.02333054 4.81109285 5.09872736 5.81844434 7.44634016
8.31646880 9.53146799 11.05531115 12.11838661 14.59568395
22.93940895
E(LUMO) : 0.18678322 au (symmetry 1)
- E(HOMO) : -0.47137032 au (symmetry 1)
------------------------------------------
gap : 0.65815354 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.590 0.948
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -110.698159225309
@ Nuclear repulsion: 40.000000000000
@ Electronic energy: -150.698159225309
@ Final gradient norm: 0.000000284155
Date and time (Linux) : Wed Jan 22 14:43:12 2020
Host name : nazare040.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 C :s 0.0080 1.0058 -0.0288 0.0009 0.0061 0.0034 0.0266
2 C :s 0.0172 0.0661 0.8955 -0.5455 -0.5391 -0.1028 0.3630
3 C :s 0.0100 0.0186 -0.1187 0.0064 -0.0169 0.7749 -1.1433
4 C :s -0.0239 -0.0777 -0.4517 0.3161 -0.1878 6.0803 10.4851
5 C :s -0.0068 -0.0273 -0.2565 0.2322 -0.3644 5.9573 -4.5875
6 C :pz 0.0142 0.1286 0.8590 -0.8236 0.8020 0.1479 -0.2490
7 C :pz -0.0081 -0.1120 -0.2388 0.1986 -0.2187 1.8046 -3.8071
8 C :pz -0.0090 -0.0640 -0.3331 0.3400 -0.0264 0.8904 13.1289
9 C :pz -0.0037 -0.0328 -0.2124 0.2150 -0.0859 1.5271 2.4609
10 C :dxx -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356
11 C :dyy -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356
12 C :dzz 0.0002 -0.0016 0.0182 -0.0136 0.0034 0.0550 -0.0564
13 C :dxx 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701
14 C :dyy 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701
15 C :dzz 0.0010 -0.0058 -0.0451 0.0242 -0.0187 0.0527 0.3938
16 C :dxx 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984
17 C :dyy 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984
18 C :dzz 0.0005 0.0020 0.0083 0.0041 0.0551 -0.3920 3.7197
19 C :fxxz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165
20 C :fyyz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165
21 C :fzzz 0.0008 0.0052 0.0077 -0.0085 0.0051 -0.0267 0.0335
22 C :fxxz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888
23 C :fyyz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888
24 C :fzzz -0.0000 -0.0015 -0.0063 -0.0023 -0.0186 0.1954 -0.9476
25 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280
26 C :g500 -0.0008 -0.0047 -0.0061 0.0097 -0.0072 0.0403 -0.0559
27 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317
28 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280
29 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317
30 C :g500 -0.0000 -0.0002 0.0046 -0.0031 0.0021 -0.0013 0.0125
31 O :s 1.0021 -0.0152 -0.0127 -0.0031 0.0007 -0.0402 -0.0079
32 O :s 0.0207 0.0399 0.9813 0.1953 0.2841 -0.3063 -0.1448
33 O :s 0.0001 0.0003 -0.0242 0.0247 -0.0027 -0.0025 0.1691
34 O :s -0.0028 0.0247 -0.0884 0.1952 0.1515 -3.9266 3.6711
35 O :s -0.0032 0.0008 -0.2170 0.0273 -0.1122 -6.1582 -23.4882
36 O :pz -0.0275 -0.0430 -0.4621 1.0718 -0.0845 -0.2067 -0.0342
37 O :pz 0.0100 -0.0257 -0.0161 0.0563 -0.0244 -0.2469 0.2967
38 O :pz 0.0200 0.1177 0.2682 -0.5056 0.0554 3.8494 -3.9819
39 O :pz 0.0066 0.0110 0.1121 -0.0977 0.0834 0.4002 3.4710
40 O :dxx -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005
41 O :dyy -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005
42 O :dzz 0.0017 0.0017 0.0029 -0.0025 0.0037 0.0185 0.0064
43 O :dxx -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064
44 O :dyy -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064
45 O :dzz -0.0066 0.0135 0.0312 -0.0258 0.0237 -0.1940 0.2237
46 O :dxx -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611
47 O :dyy -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611
48 O :dzz -0.0016 -0.0137 -0.0083 0.0632 0.0010 -0.1768 1.1519
49 O :fxxz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073
50 O :fyyz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073
52 O :fxxz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762
53 O :fyyz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762
54 O :fzzz -0.0004 -0.0111 -0.0184 0.0350 -0.0076 -0.2137 0.1833
57 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039
59 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039
Orbital 8 9 10 11 12 13 14
1 C :s 0.0017 -0.0000 0.0285 0.0353 0.0291 -0.0147 0.0000
2 C :s 0.1367 -0.0000 0.2903 -0.2017 -0.2258 0.1061 0.0000
3 C :s 2.2116 0.0000 0.8300 -3.6383 -0.6671 -4.6183 -0.0000
4 C :s 24.5248 -0.0000 10.7165 11.3603 6.3422 -47.0133 -0.0000
5 C :s -2.3589 0.0000 7.0202 -4.5334 -4.9253 0.0688 -0.0000
6 C :pz 0.1437 -0.0000 -0.1786 0.4757 0.3015 0.8087 0.0000
7 C :pz -2.2026 0.0000 6.2088 -10.5600 -2.0038 2.5503 -0.0000
8 C :pz 17.4432 -0.0000 -1.2375 24.9231 14.0469 -39.0955 0.0000
9 C :pz -0.6739 0.0000 2.4304 2.0511 0.7999 -0.7052 -0.0000
10 C :dxx -0.0015 -0.1941 0.0287 -0.0660 -0.0637 -0.0383 0.0812
11 C :dyy -0.0015 0.1941 0.0287 -0.0660 -0.0637 -0.0383 -0.0812
12 C :dzz 0.1056 -0.0000 0.0496 -0.1345 -0.1176 -0.1566 0.0000
13 C :dxx 0.0423 0.9638 -1.2456 1.4521 0.5984 0.4516 0.0121
14 C :dyy 0.0423 -0.9638 -1.2456 1.4521 0.5984 0.4516 -0.0121
15 C :dzz -0.6223 0.0000 1.7561 -0.2532 2.0054 0.2880 -0.0000
16 C :dxx 2.1421 -0.6762 -2.4979 5.3287 1.1347 -2.3267 0.5996
17 C :dyy 2.1421 0.6762 -2.4979 5.3287 1.1347 -2.3267 -0.5996
18 C :dzz 3.0572 -0.0000 0.0724 5.9731 4.4964 -5.4341 -0.0000
19 C :fxxz -0.0443 -0.0019 -0.1087 0.0910 0.0010 0.1369 0.0802
20 C :fyyz -0.0443 0.0019 -0.1087 0.0910 0.0010 0.1369 -0.0802
21 C :fzzz -0.0717 0.0000 0.0101 0.0561 0.0867 0.1517 -0.0000
22 C :fxxz -1.1600 -0.0649 0.7812 -2.4935 -0.7980 2.3237 0.3275
23 C :fyyz -1.1600 0.0649 0.7812 -2.4935 -0.7980 2.3237 -0.3275
24 C :fzzz -1.2137 0.0000 1.2479 -2.4691 -0.3729 2.2437 -0.0000
25 C :g500 0.0017 -0.0926 0.0432 -0.0681 -0.0294 -0.0268 0.0266
26 C :g500 0.0034 -0.0000 0.0864 -0.1363 -0.0587 -0.0536 -0.0000
27 C :g500 0.0853 -0.1002 -0.0728 -0.0143 -0.1268 -0.1334 0.0880
28 C :g500 0.0017 0.0926 0.0432 -0.0681 -0.0294 -0.0268 -0.0266
29 C :g500 0.0853 0.1002 -0.0728 -0.0143 -0.1268 -0.1334 -0.0880
30 C :g500 0.0699 -0.0000 -0.0819 0.0628 -0.0577 -0.0879 0.0000
31 O :s 0.0212 0.0000 -0.0522 -0.0620 0.0925 -0.0373 -0.0000
32 O :s 0.1055 0.0000 0.0979 -0.0027 0.2420 -0.0544 -0.0000
33 O :s 0.0266 0.0000 -1.4105 2.0675 -2.1151 0.7700 0.0000
34 O :s -3.2087 -0.0000 -13.1272 16.4930 -5.1162 13.8218 0.0000
35 O :s -26.9679 0.0000 -0.8815 -51.9436 -4.0195 44.6492 -0.0000
36 O :pz -0.2332 -0.0000 0.0859 0.1097 -0.1428 -0.4596 0.0000
37 O :pz -0.4409 0.0000 0.0448 0.2983 0.7531 0.8304 -0.0000
38 O :pz 4.1340 -0.0000 6.2256 -9.7303 -4.8936 -10.3414 -0.0000
39 O :pz 8.2939 -0.0000 -3.7157 8.0439 -1.4089 -8.5048 0.0000
40 O :dxx -0.0099 -0.0004 0.0170 0.0236 -0.0433 0.0163 -0.0426
41 O :dyy -0.0099 0.0004 0.0170 0.0236 -0.0433 0.0163 0.0426
42 O :dzz -0.0032 0.0000 0.0391 0.0234 -0.0190 0.0109 -0.0000
43 O :dxx -0.0181 -0.0176 0.0151 0.0443 -0.1273 0.0323 0.0396
44 O :dyy -0.0181 0.0176 0.0151 0.0443 -0.1273 0.0323 -0.0396
45 O :dzz -0.0517 0.0000 -0.6082 0.8457 -0.0481 0.4019 0.0000
46 O :dxx -0.0543 0.0760 -0.8258 2.6758 -1.7452 1.0047 -1.1465
47 O :dyy -0.0543 -0.0760 -0.8258 2.6758 -1.7452 1.0047 1.1465
48 O :dzz -0.8480 0.0000 -0.3790 3.7094 -0.4117 2.2365 0.0000
49 O :fxxz -0.0109 0.0031 -0.0196 0.0165 0.0191 0.0325 0.0069
50 O :fyyz -0.0109 -0.0031 -0.0196 0.0165 0.0191 0.0325 -0.0069
51 O :fzzz 0.0045 0.0000 0.0064 -0.0266 -0.0047 -0.0146 -0.0000
52 O :fxxz -0.1441 -0.0217 -0.4662 0.6331 0.3628 0.4242 0.2222
53 O :fyyz -0.1441 0.0217 -0.4662 0.6331 0.3628 0.4242 -0.2222
54 O :fzzz -0.1186 0.0000 -0.4212 0.4241 0.2110 0.3939 0.0000
55 O :g500 -0.0035 0.0017 0.0029 0.0075 -0.0178 0.0098 -0.0123
56 O :g500 -0.0071 -0.0000 0.0058 0.0150 -0.0356 0.0196 0.0000
57 O :g500 0.0006 0.0011 0.0276 0.0112 -0.0222 -0.0076 -0.0363
58 O :g500 -0.0035 -0.0017 0.0029 0.0075 -0.0178 0.0098 0.0123
59 O :g500 0.0006 -0.0011 0.0276 0.0112 -0.0222 -0.0076 0.0363
60 O :g500 -0.0053 0.0000 0.0227 0.0100 0.0078 0.0027 -0.0000
Orbital 15
1 C :s -0.1043
2 C :s -0.5129
3 C :s 4.6109
4 C :s -19.4616
5 C :s -3.1767
6 C :pz -0.0337
7 C :pz -8.3432
8 C :pz -1.7955
9 C :pz -1.5855
10 C :dxx -0.0776
11 C :dyy -0.0776
12 C :dzz 0.4527
13 C :dxx 1.7382
14 C :dyy 1.7382
15 C :dzz -6.3058
16 C :dxx 2.1806
17 C :dyy 2.1806
18 C :dzz -1.2947
19 C :fxxz 0.0668
20 C :fyyz 0.0668
21 C :fzzz -0.1796
22 C :fxxz -1.3960
23 C :fyyz -1.3960
24 C :fzzz -2.3575
25 C :g500 -0.0550
26 C :g500 -0.1100
27 C :g500 0.3779
28 C :g500 -0.0550
29 C :g500 0.3779
30 C :g500 0.3760
31 O :s 0.0171
32 O :s 0.3052
33 O :s 3.5611
34 O :s 21.9131
35 O :s -4.0400
37 O :pz -0.6938
38 O :pz -2.2358
39 O :pz 4.5522
40 O :dxx 0.0117
41 O :dyy 0.0117
42 O :dzz -0.0335
43 O :dxx 0.0970
44 O :dyy 0.0970
45 O :dzz 0.6350
46 O :dxx 3.0312
47 O :dyy 3.0312
48 O :dzz -0.9250
51 O :fzzz 0.0156
52 O :fxxz 0.3407
53 O :fyyz 0.3407
54 O :fzzz 0.5669
56 O :g500 0.0125
60 O :g500 -0.0306
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863
2 C :px -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288
3 C :px -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960
4 C :px -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498
5 C :dxz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238
6 C :dxz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331
7 C :dxz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370
8 C :fxxx 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
9 C :fxyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
10 C :fxzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055
11 C :fxxx -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
12 C :fxyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
13 C :fxzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520
14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645
17 O :px 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092
18 O :px -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272
19 O :px -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891
20 O :px -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278
21 O :dxz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883
22 O :dxz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000
23 O :dxz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341
24 O :fxxx -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
25 O :fxyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
26 O :fxzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494
27 O :fxxx 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
28 O :fxyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
29 O :fxzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615
30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883
Orbital 8 9 10 11
1 C :px 0.0000 -0.4900 -0.6949 0.8191
2 C :px 0.0000 0.8607 1.5691 -5.6949
3 C :px -0.0000 0.9868 -14.5011 1.6507
4 C :px -0.0000 0.7565 0.3665 -0.5066
5 C :dxz -0.0000 0.3342 -0.8061 -1.0111
6 C :dxz 0.0000 -0.2617 3.5874 0.6568
7 C :dxz -0.0000 2.3351 -1.7538 -1.3464
8 C :fxxx 0.0207 0.0057 0.1369 0.1137
9 C :fxyy -0.0622 0.0057 0.1369 0.1137
10 C :fxzz 0.0000 0.1899 0.1287 -0.2503
11 C :fxxx -0.2244 0.0902 1.6640 -1.0620
12 C :fxyy 0.6732 0.0902 1.6640 -1.0620
13 C :fxzz 0.0000 1.7502 1.7483 -0.4817
14 C :g500 -0.0125 0.0779 -0.3349 -0.2206
15 C :g500 0.0374 0.0779 -0.3349 -0.2206
16 C :g500 -0.0000 0.2668 -0.3088 -0.2403
17 O :px 0.0000 0.4598 -0.1308 -0.3168
18 O :px -0.0000 0.8464 -1.3309 -4.2731
19 O :px -0.0000 -9.2762 5.5809 20.9257
20 O :px 0.0000 -1.5256 2.4107 0.5442
21 O :dxz 0.0000 -0.0332 -0.0061 0.0166
22 O :dxz 0.0000 0.6350 0.0440 -1.0668
23 O :dxz 0.0000 -0.3506 -1.4166 -3.3842
24 O :fxxx -0.0028 0.0231 -0.0185 -0.0636
25 O :fxyy 0.0083 0.0231 -0.0185 -0.0636
26 O :fxzz -0.0000 -0.0207 0.0005 0.0581
27 O :fxxx 0.0195 0.5782 -0.5801 -1.9940
28 O :fxyy -0.0586 0.5782 -0.5801 -1.9940
29 O :fxzz -0.0000 0.8660 -0.3960 -1.4417
30 O :g500 -0.0024 -0.0205 -0.0029 0.0301
31 O :g500 0.0073 -0.0205 -0.0029 0.0301
32 O :g500 0.0000 -0.0359 -0.0460 -0.0510
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863
2 C :py -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288
3 C :py -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960
4 C :py -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498
5 C :dyz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238
6 C :dyz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331
7 C :dyz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370
8 C :fxxy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
9 C :fyyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
10 C :fyzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055
11 C :fxxy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
12 C :fyyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
13 C :fyzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520
14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645
17 O :py 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092
18 O :py -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272
19 O :py -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891
20 O :py -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278
21 O :dyz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883
22 O :dyz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000
23 O :dyz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341
24 O :fxxy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
25 O :fyyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
26 O :fyzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494
27 O :fxxy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
28 O :fyyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
29 O :fyzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615
30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883
Orbital 8 9 10 11
1 C :py 0.0000 -0.4900 -0.6949 0.8191
2 C :py -0.0000 0.8607 1.5691 -5.6949
3 C :py -0.0000 0.9868 -14.5011 1.6507
4 C :py -0.0000 0.7565 0.3665 -0.5066
5 C :dyz 0.0000 0.3342 -0.8061 -1.0111
6 C :dyz -0.0000 -0.2617 3.5874 0.6568
7 C :dyz -0.0000 2.3351 -1.7538 -1.3464
8 C :fxxy -0.0622 0.0057 0.1369 0.1137
9 C :fyyy 0.0207 0.0057 0.1369 0.1137
10 C :fyzz -0.0000 0.1899 0.1287 -0.2503
11 C :fxxy 0.6732 0.0902 1.6640 -1.0620
12 C :fyyy -0.2244 0.0902 1.6640 -1.0620
13 C :fyzz 0.0000 1.7502 1.7483 -0.4817
14 C :g500 0.0374 0.0779 -0.3349 -0.2206
15 C :g500 -0.0125 0.0779 -0.3349 -0.2206
16 C :g500 0.0000 0.2668 -0.3088 -0.2403
17 O :py 0.0000 0.4598 -0.1308 -0.3168
18 O :py -0.0000 0.8464 -1.3309 -4.2731
19 O :py 0.0000 -9.2762 5.5809 20.9257
20 O :py 0.0000 -1.5256 2.4107 0.5442
21 O :dyz 0.0000 -0.0332 -0.0061 0.0166
22 O :dyz -0.0000 0.6350 0.0440 -1.0668
23 O :dyz -0.0000 -0.3506 -1.4166 -3.3842
24 O :fxxy 0.0083 0.0231 -0.0185 -0.0636
25 O :fyyy -0.0028 0.0231 -0.0185 -0.0636
26 O :fyzz 0.0000 -0.0207 0.0005 0.0581
27 O :fxxy -0.0586 0.5782 -0.5801 -1.9940
28 O :fyyy 0.0195 0.5782 -0.5801 -1.9940
29 O :fyzz -0.0000 0.8660 -0.3960 -1.4417
30 O :g500 0.0073 -0.0205 -0.0029 0.0301
31 O :g500 -0.0024 -0.0205 -0.0029 0.0301
32 O :g500 -0.0000 -0.0359 -0.0460 -0.0510
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3882 -0.1624 1.1192 0.3883 -2.3157 -1.1885 -0.9802
2 C :dxy -1.9276 -0.0242 -7.3629 -4.6560 10.1375 8.8742 1.5013
3 C :dxy 1.3525 -1.1993 0.8001 -0.7220 -1.0376 0.0855 -0.5889
4 C :fxyz 0.0039 -0.1603 -0.1508 -0.2721 -0.1908 0.6672 -0.1725
5 C :fxyz 0.1299 -0.6551 -0.0223 -2.6140 0.1093 1.2266 -1.4340
6 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079
7 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079
8 C :g500 0.2005 -0.1760 0.5575 -0.0230 -1.1795 -0.3697 -0.5894
9 O :dxy 0.0009 0.0853 0.0252 0.0311 -0.0011 -0.0698 0.1452
10 O :dxy 0.0352 -0.0791 -0.0634 0.1426 -0.4250 0.1890 0.4522
11 O :dxy -0.1520 2.2930 0.9430 3.3812 0.4374 -2.7820 1.8188
12 O :fxyz -0.0061 -0.0138 -0.0239 -0.0205 0.0308 0.0568 0.0333
13 O :fxyz 0.0433 -0.4444 -0.1894 -0.8941 -0.4972 1.9024 -1.8472
14 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064
15 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064
16 O :g500 -0.0022 0.0726 0.0514 0.1143 0.0284 -0.2056 0.1600
Orbital 8 9 10
1 C :dxy -0.0000 0.0369 -0.5277
2 C :dxy -0.0000 -1.6914 8.4590
3 C :dxy -0.0000 -0.2956 -0.4575
4 C :fxyz -0.0000 -0.0703 -0.2899
5 C :fxyz -0.0000 -1.2754 0.2059
6 C :g500 -0.2890 0.2005 -0.9989
7 C :g500 0.2890 0.2005 -0.9989
8 C :g500 -0.0000 -0.9824 -1.0027
9 O :dxy -0.0000 0.1040 0.0699
10 O :dxy 0.0000 0.6164 -0.0514
11 O :dxy 0.0000 1.2698 -0.2429
12 O :fxyz -0.0000 -0.1514 -0.0622
13 O :fxyz -0.0000 -0.2765 -0.0040
14 O :g500 0.0009 0.0818 0.0160
15 O :g500 -0.0009 0.0818 0.0160
16 O :g500 -0.0000 0.1382 0.0866
Total CPU time used in SIRIUS : 2.69 seconds
Total wall time used in SIRIUS : 0.98 seconds
Date and time (Linux) : Wed Jan 22 14:43:12 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6630
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3052
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -111.0304037333867342
Iter. 1: Coupled cluster CC2 energy : -111.0303887185062734
Iter. 2: Coupled cluster CC2 energy : -111.0315163258895410
Iter. 3: Coupled cluster CC2 energy : -111.0316042444632672
Iter. 4: Coupled cluster CC2 energy : -111.0315703890596950
Iter. 5: Coupled cluster CC2 energy : -111.0315704662609022
Iter. 6: Coupled cluster CC2 energy : -111.0315716279414886
Iter. 7: Coupled cluster CC2 energy : -111.0315716227458154
CC2 energy converged to within 0.10D-07 is -111.031571622746
Final 2-norm of the CC vector function: 6.00056643D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6981592253
Total MP2 energy: -111.0304037334
Total CC2 energy: -111.0315716227
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4200997882 11.4314967424
2 0.4709734042 12.8158382551
3 0.6128145040 16.6755309176
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.611471834575667
@@ 1 2 -110.560598218519686
@@ 1 3 -110.418757118753234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0274 %
Double Excitation Contribution : 2.9726 %
||T1||/||T2|| : 5.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.977802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.062475 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.072143 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.034642 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.036339 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.040807 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.036922 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.040807 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.036922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5286 %
Double Excitation Contribution : 2.4714 %
||T1||/||T2|| : 6.2820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.973421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.047633 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088427 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.037277 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8026 %
Double Excitation Contribution : 3.1974 %
||T1||/||T2|| : 5.5023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.963918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.049798 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.087629 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.041998 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.044550 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.040062 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | 14478 | 0.036236 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.040062 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | 20213 | 0.036236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3901226233 10.6157765926
2 0.4365977014 11.8804277990
3 0.5922197275 16.1151185410
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.641448999409832
@@ 1 2 -110.594973921308352
@@ 1 3 -110.439351895271329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4299 %
Double Excitation Contribution (+/-): 0.1361 % / 0.4340 %
||T1||/||T2|| : 13.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.845015 |
| 1 1 | 2 3 | 112 | | -0.497284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020206 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.017680 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015794 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2661 %
Double Excitation Contribution (+/-): 0.1477 % / 0.5862 %
||T1||/||T2|| : 11.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.496683 |
| 1 1 | 2 3 | 112 | | 0.832600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041913 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1141 %
Double Excitation Contribution (+/-): 0.2312 % / 0.6547 %
||T1||/||T2|| : 10.5771
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 | 56 | | 0.488305 |
| 1 1 | 3 3 | 113 | | 0.827061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.024999 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018825
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4081407492 11.1060747370
2 0.5766873724 15.6924616596
3 0.6431774855 17.5017496742
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.623430873592071
@@ 2 2 -110.454884250337827
@@ 2 3 -110.388394137207612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6722 %
Double Excitation Contribution : 3.3278 %
||T1||/||T2|| : 5.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.975734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074683 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.092424 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038122 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.051882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5138 %
Double Excitation Contribution : 2.4862 %
||T1||/||T2|| : 6.2628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.964588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.046181 |
| 2 1 1 1 | 8 34 2 2 | 39 89 | 14471 | 0.032423 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.034410 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.039275 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.047912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6132 %
Double Excitation Contribution : 4.3868 %
||T1||/||T2|| : 4.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.954818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.067424 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.044299 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.057824 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.043782 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.050410 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.059716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041889
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3744330089 10.1888404667
2 0.5148609133 14.0100781261
3 0.6359689632 17.3055958028
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.657138613822497
@@ 2 2 -110.516710709461165
@@ 2 3 -110.395602659562940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4337 %
Double Excitation Contribution (+/-): 0.1087 % / 0.4576 %
||T1||/||T2|| : 13.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.926045 |
| 2 1 | 2 3 | 64 | | -0.268485 |
| 2 1 | 3 3 | 65 | | -0.247965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019718 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.029869 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3243 %
Double Excitation Contribution (+/-): 0.1471 % / 0.5286 %
||T1||/||T2|| : 12.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.325673 |
| 2 1 | 2 3 | 64 | | 0.877395 |
| 2 1 | 3 3 | 65 | | 0.285208 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.023835 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4727 %
Double Excitation Contribution (+/-): 0.4640 % / 1.0633 %
||T1||/||T2|| : 8.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.953671 |
| 2 1 | 3 2 | 34 | | -0.227445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031474 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.025292 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028646 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.024869 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.028853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024717
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4081407492 11.1060747370
2 0.5766873724 15.6924616596
3 0.6431774855 17.5017496742
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.623430873592099
@@ 3 2 -110.454884250337756
@@ 3 3 -110.388394137207584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6722 %
Double Excitation Contribution : 3.3278 %
||T1||/||T2|| : 5.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.975734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074683 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.092424 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038122 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.051882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5138 %
Double Excitation Contribution : 2.4862 %
||T1||/||T2|| : 6.2628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.964588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.034410 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.046181 |
| 3 1 1 1 | 8 34 3 2 | 70 89 | 14502 | 0.032423 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.039275 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.047912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6132 %
Double Excitation Contribution : 4.3868 %
||T1||/||T2|| : 4.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.954818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.067424 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.050410 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.059716 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.043782 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.044299 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.057824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041889
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3744330089 10.1888404667
2 0.5148609133 14.0100781261
3 0.6359689632 17.3055958028
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.657138613822482
@@ 3 2 -110.516710709461194
@@ 3 3 -110.395602659562897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4337 %
Double Excitation Contribution (+/-): 0.1087 % / 0.4576 %
||T1||/||T2|| : 13.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.926045 |
| 3 1 | 2 3 | 64 | | -0.268485 |
| 3 1 | 3 3 | 65 | | -0.247965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019718 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.029869 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3243 %
Double Excitation Contribution (+/-): 0.1471 % / 0.5286 %
||T1||/||T2|| : 12.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.325673 |
| 3 1 | 2 3 | 64 | | 0.877395 |
| 3 1 | 3 3 | 65 | | 0.285208 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.023835 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4727 %
Double Excitation Contribution (+/-): 0.4640 % / 1.0633 %
||T1||/||T2|| : 8.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.953671 |
| 3 1 | 3 2 | 34 | | -0.227445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031474 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.024869 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028853 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028646 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.025292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024717
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7090771959 19.2949720129
2 0.8735678212 23.7709896161
3 0.8753506193 23.8195020214
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.322494426816718
@@ 4 2 -110.158003801546954
@@ 4 3 -110.156221003402422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9105 %
Double Excitation Contribution : 3.0895 %
||T1||/||T2|| : 5.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.981805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.049423 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.059043 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.061143 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.045316 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.043241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0434 %
Double Excitation Contribution : 3.9566 %
||T1||/||T2|| : 4.9269
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 | 80 | | 0.670384 |
| 3 2 | 1 1 | 49 | | 0.670384 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.042106 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.042106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2621 %
Double Excitation Contribution : 3.7379 %
||T1||/||T2|| : 5.0747
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 | 80 | | -0.668268 |
| 3 2 | 1 1 | 49 | | 0.668268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.041908 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.041908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038667
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6907610426 18.7965641265
2 0.8650556079 23.5393605085
3 0.8755588544 23.8251683868
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.340810580180758
@@ 4 2 -110.166516014883555
@@ 4 3 -110.156012768298325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4119 %
Double Excitation Contribution (+/-): 0.1128 % / 0.4753 %
||T1||/||T2|| : 13.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.021368 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027663 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.016270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.3963 % / 0.8771 %
||T1||/||T2|| : 8.8051
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 | 80 | | 0.662990 |
| 3 2 | 1 1 | 49 | | 0.662990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004693 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.005543 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.005370 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.004693 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.005543 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009153 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.007899 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009153 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | -0.005370 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.007899 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005568 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.004815 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005766 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.007351 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | -0.005555 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.007351 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | 0.005555 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005766 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | -0.004815 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005568 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005131 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006002 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005361 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.006123 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.014800 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.020380 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005966 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005266 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.009827 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.013588 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.007406 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008129 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006093 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.007942 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.004813 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004682 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005131 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.006002 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | 0.005361 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.006123 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.014800 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.020380 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005966 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005266 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.009827 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.013588 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.007406 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.008129 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006093 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007942 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | 0.004813 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004682 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.013562 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.015099 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.010695 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.011764 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.004944 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005412 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.006190 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.006739 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.005296 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.005025 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.009796 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.011072 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.004792 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.005286 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014262 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016595 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.008318 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.009451 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.013562 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.015099 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.010695 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.011764 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.004944 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.005412 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.006190 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.006739 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.005296 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.005025 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.009796 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.011072 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.004792 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.005286 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012827 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014735 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.008020 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007951 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012827 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012931 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014735 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.007998 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.008020 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007870 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.007951 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014262 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016595 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.008318 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.009451 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012931 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.007998 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.004514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5914 %
Double Excitation Contribution (+/-): 0.4317 % / 0.9769 %
||T1||/||T2|| : 8.3663
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 | 80 | | -0.675994 |
| 3 2 | 1 1 | 49 | | 0.675994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005720 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004860 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.005705 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.005846 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004860 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | 0.005705 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.006000 |
| 3 2 1 1 | 3 1 1 3 | 3 63 | (+) 10171 | 0.005010 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.014535 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010335 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.009630 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010335 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (+) 10497 | 0.005010 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.005846 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.009630 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005740 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.004909 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005740 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005740 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.004909 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.005740 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005292 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006192 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005520 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.006318 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.015418 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.021198 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006235 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005475 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.010260 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.014013 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.007620 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008379 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006371 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008160 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.004937 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004779 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005292 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.006192 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.005520 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.006318 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.015418 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.021198 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006235 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005475 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010260 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.014013 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.007620 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008379 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006371 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008160 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | -0.004937 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | 0.004779 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.014075 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.015691 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011065 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.012182 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.005156 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005630 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.006417 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.006978 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.005476 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.005207 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.010099 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.011437 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.004930 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.005445 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016858 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017518 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.008686 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.009757 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.014075 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.015691 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.011065 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.012182 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005156 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005630 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.006417 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006978 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | 0.005476 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | -0.005207 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.010099 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011437 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.004930 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005445 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013934 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015230 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | 0.008329 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008020 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013934 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.014026 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.015230 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.008732 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.008329 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008252 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008020 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.016858 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.017518 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.008686 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009757 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.014026 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.008732 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.004747
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -111.0315716227458154
Iter. 1: Coupled cluster CCSD energy : -111.0362396221458141
Iter. 2: Coupled cluster CCSD energy : -111.0400980919497727
Iter. 3: Coupled cluster CCSD energy : -111.0400444566725184
Iter. 4: Coupled cluster CCSD energy : -111.0400058582185778
Iter. 5: Coupled cluster CCSD energy : -111.0400120961076311
Iter. 6: Coupled cluster CCSD energy : -111.0400115669331598
Iter. 7: Coupled cluster CCSD energy : -111.0400113953369043
Iter. 8: Coupled cluster CCSD energy : -111.0400114300533829
Iter. 9: Coupled cluster CCSD energy : -111.0400114290484339
CCSD energy converged to within 0.10D-07 is -111.040011429048
Final 2-norm of the CC vector function: 4.91654882D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.0315716227
Total CCSD energy: -111.0400114290
+--------------------------------------------+
! 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: 59270
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 0.4192696101 11.4089064478
2 0.4681353381 12.7386105485
3 0.6114063813 16.6372139491
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.620741818954059
@@ 1 2 -110.571876090904709
@@ 1 3 -110.428605047781758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0774 %
Double Excitation Contribution : 3.9226 %
||T1||/||T2|| : 4.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.972569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.064649 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086036 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.046432 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.049703 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.040097 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.043250 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.043250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196038
Printed all double excitations greater than 0.039611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3367 %
Double Excitation Contribution : 3.6633 %
||T1||/||T2|| : 5.1282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.060582 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.104056 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059673 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.052075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7791 %
Double Excitation Contribution : 4.2209 %
||T1||/||T2|| : 4.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.958751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.054577 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.100298 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.055944 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.052345 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.042600 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.042600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041090
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.3898941390 10.6095592164
2 0.4358124158 11.8590590892
3 0.5921213311 16.1124410400
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.650117290092041
@@ 1 2 -110.604199013272392
@@ 1 3 -110.447890097928379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2810 %
Double Excitation Contribution (+/-): 0.1316 % / 0.5874 %
||T1||/||T2|| : 11.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.847009 |
| 1 1 | 2 3 | 112 | | -0.492185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.022289 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021137 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.017601 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.017601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0706 %
Double Excitation Contribution (+/-): 0.1310 % / 0.7984 %
||T1||/||T2|| : 10.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.490356 |
| 1 1 | 2 3 | 112 | | 0.833852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.047470 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.023539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9667 %
Double Excitation Contribution (+/-): 0.1948 % / 0.8386 %
||T1||/||T2|| : 9.7864
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 | 56 | | 0.393328 |
| 1 1 | 3 3 | 113 | | 0.872798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.028785 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.033862 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.4056546524 11.0384246041
2 0.5749872254 15.6461983071
3 0.6503988238 17.6982522843
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.634356776607234
@@ 2 2 -110.465024203615840
@@ 2 3 -110.389612605241197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4850 %
Double Excitation Contribution : 4.5150 %
||T1||/||T2|| : 4.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080010 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107538 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.047179 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066441 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6069 %
Double Excitation Contribution : 3.3931 %
||T1||/||T2|| : 5.3359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.959619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055946 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.038689 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.043809 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.058753 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.039824 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.040527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6123 %
Double Excitation Contribution : 4.3877 %
||T1||/||T2|| : 4.6681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.951314 |
| 2 1 | 3 2 | 34 | | -0.203248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.058012 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.051738 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.051581 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.044539 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.054769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041894
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3728607115 10.1460560771
2 0.5132035410 13.9649787319
3 0.6421163536 17.4728748055
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.667150717560020
@@ 2 2 -110.526807888053128
@@ 2 3 -110.397895075442221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2118 %
Double Excitation Contribution (+/-): 0.1005 % / 0.6877 %
||T1||/||T2|| : 11.2190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.926274 |
| 2 1 | 2 3 | 64 | | -0.264048 |
| 2 1 | 3 3 | 65 | | -0.247326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025004 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.037952 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023155 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.019793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0839 %
Double Excitation Contribution (+/-): 0.1393 % / 0.7767 %
||T1||/||T2|| : 10.4001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.320167 |
| 2 1 | 2 3 | 64 | | 0.877870 |
| 2 1 | 3 3 | 65 | | 0.285293 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.029911 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5271 %
Double Excitation Contribution (+/-): 0.3815 % / 1.0914 %
||T1||/||T2|| : 8.1788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.947975 |
| 2 1 | 3 2 | 34 | | -0.244510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.027301 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.025767 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025249 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.025724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024273
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.4056546524 11.0384246041
2 0.5749872254 15.6461983071
3 0.6503988238 17.6982522843
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.634356776607305
@@ 3 2 -110.465024203615584
@@ 3 3 -110.389612605241254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4850 %
Double Excitation Contribution : 4.5150 %
||T1||/||T2|| : 4.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080010 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107538 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.047179 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066441 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6069 %
Double Excitation Contribution : 3.3931 %
||T1||/||T2|| : 5.3359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.959619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.038689 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055946 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.043809 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.058753 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.039824 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.040527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6123 %
Double Excitation Contribution : 4.3877 %
||T1||/||T2|| : 4.6681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.951314 |
| 3 1 | 3 2 | 34 | | -0.203248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.058012 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.044539 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054769 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.051581 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.051738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041894
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3728607115 10.1460560771
2 0.5132035410 13.9649787319
3 0.6421163536 17.4728748055
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.667150717560119
@@ 3 2 -110.526807888052772
@@ 3 3 -110.397895075442293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2118 %
Double Excitation Contribution (+/-): 0.1005 % / 0.6877 %
||T1||/||T2|| : 11.2190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.926274 |
| 3 1 | 2 3 | 64 | | -0.264048 |
| 3 1 | 3 3 | 65 | | -0.247326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025004 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.037952 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023155 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.019793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0839 %
Double Excitation Contribution (+/-): 0.1393 % / 0.7767 %
||T1||/||T2|| : 10.4001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.320167 |
| 3 1 | 2 3 | 64 | | 0.877870 |
| 3 1 | 3 3 | 65 | | 0.285293 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.029911 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5271 %
Double Excitation Contribution (+/-): 0.3815 % / 1.0914 %
||T1||/||T2|| : 8.1788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.947975 |
| 3 1 | 3 2 | 34 | | -0.244510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.027301 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.025724 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025249 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.025767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024273
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.7033226475 19.1383827851
2 0.8709016745 23.6984400733
3 0.8755336531 23.8244826224
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.336688781533525
@@ 4 2 -110.169109754570272
@@ 4 3 -110.164477775978540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8865 %
Double Excitation Contribution : 5.1135 %
||T1||/||T2|| : 4.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.971544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.060247 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.045307 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.045307 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.071115 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.081387 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.055170 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.054993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1666 %
Double Excitation Contribution : 6.8334 %
||T1||/||T2|| : 3.6924
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 | 80 | | 0.655070 |
| 3 2 | 1 1 | 49 | | 0.655070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.085982 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.071867 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.065516 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.071867 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.065516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.193046
Printed all double excitations greater than 0.052281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0655 %
Double Excitation Contribution : 4.9345 %
||T1||/||T2|| : 4.3892
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 | 80 | | -0.661741 |
| 3 2 | 1 1 | 49 | | 0.661741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.054550 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.054550 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.045155 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.045155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044428
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.6867042138 18.6861722016
2 0.8643954103 23.5213956187
3 0.8714726891 23.7139781728
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.353307215202875
@@ 4 2 -110.175616018758120
@@ 4 3 -110.168538739905046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0882 %
Double Excitation Contribution (+/-): 0.1115 % / 0.8004 %
||T1||/||T2|| : 10.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.987665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.029055 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038979 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.019904 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4813 %
Double Excitation Contribution (+/-): 0.3405 % / 1.1783 %
||T1||/||T2|| : 8.0526
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 | 80 | | 0.659365 |
| 3 2 | 1 1 | 49 | | 0.659365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025798 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5864 %
Double Excitation Contribution (+/-): 0.3662 % / 2.0473 %
||T1||/||T2|| : 6.3586
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 | 80 | | -0.665665 |
| 3 2 | 1 1 | 49 | | 0.665665 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.052541 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.042173 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.038220 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.042173 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.038220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.197572
Printed all double excitations greater than 0.031071
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -111.0400114290484339
Iter. 1: Coupled cluster CC3 energy : -111.0489500275616166
Iter. 2: Coupled cluster CC3 energy : -111.0490693266943651
Iter. 3: Coupled cluster CC3 energy : -111.0492140958093046
Iter. 4: Coupled cluster CC3 energy : -111.0492299037163519
Iter. 5: Coupled cluster CC3 energy : -111.0492252351593123
Iter. 6: Coupled cluster CC3 energy : -111.0492256231846824
Iter. 7: Coupled cluster CC3 energy : -111.0492257296564276
Iter. 8: Coupled cluster CC3 energy : -111.0492257042108690
Iter. 9: Coupled cluster CC3 energy : -111.0492257064673112
CC3 energy converged to within 0.10D-07 is -111.049225706467
Final 2-norm of the CC vector function: 1.70216687D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.0400114290
Total CC3 energy: -111.0492257065
+--------------------------------------------+
! 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: 59270
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= 0.611406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4178917445 11.3714128184
2 0.4668129933 12.7026277143
3 0.6100364581 16.5999364446
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.631333961944634
@@ 1 2 -110.582412713190408
@@ 1 3 -110.439189248323501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2092 %
Double Excitation Contribution : 4.7908 %
||T1||/||T2|| : 4.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.968209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.075128 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095265 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051567 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050947 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049559 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution : 4.2096 %
||T1||/||T2|| : 4.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065168 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112523 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.061963 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.054176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9222 %
Double Excitation Contribution : 5.0778 %
||T1||/||T2|| : 4.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.062569 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111688 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.058679 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.055445 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.048485 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.048485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045068
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= 0.610036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417891 11.371406
2 0.466812 12.702612
3 0.610037 16.599939
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.439189168607228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2092 %
Double Excitation Contribution : 4.7908 %
||T1||/||T2|| : 4.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.968209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.075128 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095265 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051567 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050947 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049559 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution : 4.2096 %
||T1||/||T2|| : 4.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065168 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112523 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.061963 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.054176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9222 %
Double Excitation Contribution : 5.0778 %
||T1||/||T2|| : 4.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.062569 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111688 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.058679 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.055445 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.048485 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.048485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045068
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= 0.466812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417952 11.373049
2 0.466836 12.703264
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.582389313316071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2538 %
Double Excitation Contribution : 4.7462 %
||T1||/||T2|| : 4.4799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.968437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.074512 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094738 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051320 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050902 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049272 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8171 %
Double Excitation Contribution : 4.1829 %
||T1||/||T2|| : 4.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.064910 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112055 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.061881 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.054103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040904
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417972 11.373610
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.631253207781469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2676 %
Double Excitation Contribution : 4.7324 %
||T1||/||T2|| : 4.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.968507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.074320 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094571 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051248 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.050888 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.043508 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.049180 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043508
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.592121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3896502577 10.6029228705
2 0.4355880162 11.8529528652
3 0.5914452091 16.0940428226
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.659575448742288
@@ 1 2 -110.613637690299257
@@ 1 3 -110.457780497416366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1366 %
Double Excitation Contribution (+/-): 0.1634 % / 0.7000 %
||T1||/||T2|| : 10.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.850513 |
| 1 1 | 2 3 | 112 | | -0.484674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025665 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022556 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020139 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.1623 % / 0.9559 %
||T1||/||T2|| : 9.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.473283 |
| 1 1 | 2 3 | 112 | | 0.842846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053555 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.024351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7255 %
Double Excitation Contribution (+/-): 0.2442 % / 1.0303 %
||T1||/||T2|| : 8.8013
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 | 56 | | 0.375356 |
| 1 1 | 3 3 | 113 | | 0.880424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.033640 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.038006 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.023076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022579
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= 0.591445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389650 10.602910
2 0.435587 11.852933
3 0.591444 16.094021
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.457781296053625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1366 %
Double Excitation Contribution (+/-): 0.1634 % / 0.7000 %
||T1||/||T2|| : 10.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.850515 |
| 1 1 | 2 3 | 112 | | -0.484671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025665 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022556 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020139 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.1623 % / 0.9559 %
||T1||/||T2|| : 9.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.473282 |
| 1 1 | 2 3 | 112 | | 0.842847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053555 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.024351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7255 %
Double Excitation Contribution (+/-): 0.2442 % / 1.0303 %
||T1||/||T2|| : 8.8013
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 | 56 | | 0.375356 |
| 1 1 | 3 3 | 113 | | 0.880424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.033640 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.038006 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.023076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022579
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= 0.435587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389663 10.603274
2 0.435585 11.852874
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.613640598898129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1435 %
Double Excitation Contribution (+/-): 0.1619 % / 0.6946 %
||T1||/||T2|| : 10.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.850318 |
| 1 1 | 2 3 | 112 | | -0.485099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025449 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022484 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020022 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8916 %
Double Excitation Contribution (+/-): 0.1608 % / 0.9476 %
||T1||/||T2|| : 9.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.474196 |
| 1 1 | 2 3 | 112 | | 0.842400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053181 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.024315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021056
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389668 10.603393
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.659558170488523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1452 %
Double Excitation Contribution (+/-): 0.1615 % / 0.6933 %
||T1||/||T2|| : 10.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.850339 |
| 1 1 | 2 3 | 112 | | -0.485082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.025407 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022469 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019996 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018492
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.650399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4045827064 11.0092554689
2 0.5738910238 15.6163691434
3 0.6479849471 17.6325673583
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.644643000054984
@@ 2 2 -110.475334682662364
@@ 2 3 -110.401240759349349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6465 %
Double Excitation Contribution : 5.3535 %
||T1||/||T2|| : 4.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.964646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9641 %
Double Excitation Contribution : 4.0359 %
||T1||/||T2|| : 4.8762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.956528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.063022 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.043980 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.050475 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.065820 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.043274 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.042646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1566 %
Double Excitation Contribution : 5.8434 %
||T1||/||T2|| : 4.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.943908 |
| 2 1 | 3 2 | 34 | | -0.201785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060621 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.054470 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.063766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048346
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= 0.647985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404583 11.009255
2 0.573892 15.616390
3 0.647982 17.632493
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.401243503911545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6465 %
Double Excitation Contribution : 5.3535 %
||T1||/||T2|| : 4.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.964646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9641 %
Double Excitation Contribution : 4.0359 %
||T1||/||T2|| : 4.8762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.956528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.063022 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.043980 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.050475 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.065820 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.043274 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.042646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1566 %
Double Excitation Contribution : 5.8434 %
||T1||/||T2|| : 4.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.943908 |
| 2 1 | 3 2 | 34 | | -0.201784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060621 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.054470 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.063766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048346
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= 0.573892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404601 11.009758
2 0.573933 15.617505
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.475292933891510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6695 %
Double Excitation Contribution : 5.3305 %
||T1||/||T2|| : 4.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.964768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.090671 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117415 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050617 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068620 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9786 %
Double Excitation Contribution : 4.0214 %
||T1||/||T2|| : 4.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.956610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.062880 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.043869 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.050293 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.065630 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.043201 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.042605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040107
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404643 11.010902
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.644582507173681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7166 %
Double Excitation Contribution : 5.2834 %
||T1||/||T2|| : 4.2341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.965019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089995 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116799 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050441 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068528 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045971
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.642116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728244738 10.1450699997
2 0.5125709628 13.9477654049
3 0.6399443011 17.4137702497
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.676401232659344
@@ 2 2 -110.536654743620730
@@ 2 3 -110.409281405385713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1224 % / 0.8089 %
||T1||/||T2|| : 10.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.925971 |
| 2 1 | 2 3 | 64 | | -0.262305 |
| 2 1 | 3 3 | 65 | | -0.247275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8963 %
Double Excitation Contribution (+/-): 0.1665 % / 0.9372 %
||T1||/||T2|| : 9.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.318304 |
| 2 1 | 2 3 | 64 | | 0.877778 |
| 2 1 | 3 3 | 65 | | 0.284473 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034676 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0140 %
Double Excitation Contribution (+/-): 0.5280 % / 1.4579 %
||T1||/||T2|| : 7.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.945461 |
| 2 1 | 3 2 | 34 | | -0.243641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030276 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.030096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028185
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= 0.639944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372823 10.145028
2 0.512570 13.947738
3 0.639937 17.413577
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 -110.409288524208350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1224 % / 0.8089 %
||T1||/||T2|| : 10.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.925972 |
| 2 1 | 2 3 | 64 | | -0.262301 |
| 2 1 | 3 3 | 65 | | -0.247273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8963 %
Double Excitation Contribution (+/-): 0.1665 % / 0.9372 %
||T1||/||T2|| : 9.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.318296 |
| 2 1 | 2 3 | 64 | | 0.877780 |
| 2 1 | 3 3 | 65 | | 0.284475 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034676 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0140 %
Double Excitation Contribution (+/-): 0.5280 % / 1.4579 %
||T1||/||T2|| : 7.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.945461 |
| 2 1 | 3 2 | 34 | | -0.243641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030276 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.030096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028185
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= 0.512570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372830 10.145213
2 0.512627 13.949288
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.536598788812384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0748 %
Double Excitation Contribution (+/-): 0.1215 % / 0.8038 %
||T1||/||T2|| : 10.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.926023 |
| 2 1 | 2 3 | 64 | | -0.262311 |
| 2 1 | 3 3 | 65 | | -0.247199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028166 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041444 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023992 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9037 %
Double Excitation Contribution (+/-): 0.1656 % / 0.9307 %
||T1||/||T2|| : 9.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.318167 |
| 2 1 | 2 3 | 64 | | 0.877875 |
| 2 1 | 3 3 | 65 | | 0.284488 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034470 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020941
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372839 10.145468
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.676386598767323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0808 %
Double Excitation Contribution (+/-): 0.1206 % / 0.7987 %
||T1||/||T2|| : 10.3820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.926088 |
| 2 1 | 2 3 | 64 | | -0.262286 |
| 2 1 | 3 3 | 65 | | -0.247108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028004 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041263 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023961 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.650399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4045827064 11.0092554689
2 0.5738910238 15.6163691434
3 0.6479849471 17.6325673583
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.644643000054771
@@ 3 2 -110.475334682662137
@@ 3 3 -110.401240759349164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6465 %
Double Excitation Contribution : 5.3535 %
||T1||/||T2|| : 4.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.964646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9641 %
Double Excitation Contribution : 4.0359 %
||T1||/||T2|| : 4.8762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.956528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.043980 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.063022 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.050475 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.065820 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.043274 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.042646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1566 %
Double Excitation Contribution : 5.8434 %
||T1||/||T2|| : 4.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.943908 |
| 3 1 | 3 2 | 34 | | -0.201785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054470 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063766 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048346
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= 0.647985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404583 11.009255
2 0.573892 15.616390
3 0.647982 17.632493
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.401243503911360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6465 %
Double Excitation Contribution : 5.3535 %
||T1||/||T2|| : 4.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.964646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091001 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117721 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050698 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068665 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9641 %
Double Excitation Contribution : 4.0359 %
||T1||/||T2|| : 4.8762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.956528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.043980 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.063022 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.050475 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.065820 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.043274 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.042646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1566 %
Double Excitation Contribution : 5.8434 %
||T1||/||T2|| : 4.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.943908 |
| 3 1 | 3 2 | 34 | | -0.201784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.073148 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054470 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063766 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068285 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048346
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= 0.573892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404601 11.009758
2 0.573933 15.617505
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.475292933891268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6695 %
Double Excitation Contribution : 5.3305 %
||T1||/||T2|| : 4.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.964768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.090671 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117415 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050617 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068620 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9786 %
Double Excitation Contribution : 4.0214 %
||T1||/||T2|| : 4.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.956610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.043869 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.062880 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.050293 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.065630 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.043201 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.042605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040107
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404643 11.010902
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.644582507173482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7166 %
Double Excitation Contribution : 5.2834 %
||T1||/||T2|| : 4.2341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.965019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089995 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116799 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050441 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068528 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.048195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045971
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.642116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728244738 10.1450699997
2 0.5125709628 13.9477654049
3 0.6399443011 17.4137702497
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.676401232659273
@@ 3 2 -110.536654743620375
@@ 3 3 -110.409281405385585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1224 % / 0.8089 %
||T1||/||T2|| : 10.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.925971 |
| 3 1 | 2 3 | 64 | | -0.262305 |
| 3 1 | 3 3 | 65 | | -0.247275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8963 %
Double Excitation Contribution (+/-): 0.1665 % / 0.9372 %
||T1||/||T2|| : 9.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.318304 |
| 3 1 | 2 3 | 64 | | 0.877778 |
| 3 1 | 3 3 | 65 | | 0.284473 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034676 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0140 %
Double Excitation Contribution (+/-): 0.5280 % / 1.4579 %
||T1||/||T2|| : 7.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.945461 |
| 3 1 | 3 2 | 34 | | -0.243641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030096 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028185
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= 0.639944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372823 10.145028
2 0.512570 13.947738
3 0.639937 17.413577
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 -110.409288524208222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1224 % / 0.8089 %
||T1||/||T2|| : 10.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.925972 |
| 3 1 | 2 3 | 64 | | -0.262301 |
| 3 1 | 3 3 | 65 | | -0.247273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028330 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041622 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.024019 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8963 %
Double Excitation Contribution (+/-): 0.1665 % / 0.9372 %
||T1||/||T2|| : 9.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.318296 |
| 3 1 | 2 3 | 64 | | 0.877780 |
| 3 1 | 3 3 | 65 | | 0.284475 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034676 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0140 %
Double Excitation Contribution (+/-): 0.5280 % / 1.4579 %
||T1||/||T2|| : 7.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.945461 |
| 3 1 | 3 2 | 34 | | -0.243641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034550 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030096 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.033466 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028185
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= 0.512570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372830 10.145213
2 0.512627 13.949288
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.536598788812043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0748 %
Double Excitation Contribution (+/-): 0.1215 % / 0.8038 %
||T1||/||T2|| : 10.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.926023 |
| 3 1 | 2 3 | 64 | | -0.262311 |
| 3 1 | 3 3 | 65 | | -0.247199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028166 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041444 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023992 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9037 %
Double Excitation Contribution (+/-): 0.1656 % / 0.9307 %
||T1||/||T2|| : 9.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.318167 |
| 3 1 | 2 3 | 64 | | 0.877875 |
| 3 1 | 3 3 | 65 | | 0.284488 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034470 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020941
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372839 10.145468
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.676386598767252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0808 %
Double Excitation Contribution (+/-): 0.1206 % / 0.7987 %
||T1||/||T2|| : 10.3820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.926088 |
| 3 1 | 2 3 | 64 | | -0.262286 |
| 3 1 | 3 3 | 65 | | -0.247108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028004 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.041263 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023961 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019175
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.875534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7012431773 19.0817975218
2 0.8647079587 23.5299004925
3 0.8714249753 23.7126798121
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.347982529178338
@@ 4 2 -110.184517747808613
@@ 4 3 -110.177800731200378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4675 %
Double Excitation Contribution : 6.5325 %
||T1||/||T2|| : 3.7826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.964211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081095 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052212 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056628 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052212 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056628 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.079150 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087191 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058204 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4792 %
Double Excitation Contribution : 11.5208 %
||T1||/||T2|| : 2.7713
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 | 80 | | 0.637941 |
| 3 2 | 1 1 | 49 | | 0.637941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.145755 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.102187 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.093388 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.102187 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.093388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.188127
Printed all double excitations greater than 0.067885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0159 %
Double Excitation Contribution : 6.9841 %
||T1||/||T2|| : 3.6494
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 | 80 | | -0.655690 |
| 3 2 | 1 1 | 49 | | 0.655690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074353 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056546 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.074353 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056546 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.058034 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.058034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052855
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= 0.871425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701245 19.081854
2 0.864711 23.529982
3 0.871428 23.712765
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.177797603571705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4677 %
Double Excitation Contribution : 6.5323 %
||T1||/||T2|| : 3.7826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.964212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081092 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052210 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056626 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052210 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056626 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.079150 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087192 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058204 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4791 %
Double Excitation Contribution : 11.5209 %
||T1||/||T2|| : 2.7713
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 | 80 | | 0.637941 |
| 3 2 | 1 1 | 49 | | 0.637941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.145757 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.102188 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.093389 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.102188 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.093389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.188127
Printed all double excitations greater than 0.067885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0183 %
Double Excitation Contribution : 6.9817 %
||T1||/||T2|| : 3.6501
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 | 80 | | -0.655700 |
| 3 2 | 1 1 | 49 | | 0.655700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074344 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056540 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.074344 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056540 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.058015 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.058015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052846
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= 0.864711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701251 19.082024
2 0.864730 23.530488
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.184496145976993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4726 %
Double Excitation Contribution : 6.5274 %
||T1||/||T2|| : 3.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.964237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081006 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052167 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056596 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052167 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056596 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.079126 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087178 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058193 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5034 %
Double Excitation Contribution : 11.4966 %
||T1||/||T2|| : 2.7746
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 | 80 | | 0.638025 |
| 3 2 | 1 1 | 49 | | 0.638025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.145448 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.102051 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.093279 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.102051 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.093279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.188153
Printed all double excitations greater than 0.067813
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701359 19.084953
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701359 19.084952
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.347866615071595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5541 %
Double Excitation Contribution : 6.4459 %
||T1||/||T2|| : 3.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.964659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.079610 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.051542 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.055998 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.051542 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.055998 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.078675 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086860 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.058073 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.055518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193447
Printed all double excitations greater than 0.050777
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.871473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863020114 18.6752277160
2 0.8610093825 23.4292571159
3 0.8638580039 23.5067720458
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.362923695078749
@@ 4 2 -110.188216323955615
@@ 4 3 -110.185367702608843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9104 %
Double Excitation Contribution (+/-): 0.1352 % / 0.9544 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.986864 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.033025 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042753 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021443 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8565 %
Double Excitation Contribution (+/-): 0.4833 % / 1.6602 %
||T1||/||T2|| : 6.7567
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 | 80 | | 0.659265 |
| 3 2 | 1 1 | 49 | | 0.659265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034667 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.034667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3094 %
Double Excitation Contribution (+/-): 0.5195 % / 4.1711 %
||T1||/||T2|| : 4.5077
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 | 80 | | -0.657334 |
| 3 2 | 1 1 | 49 | | 0.657334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.099147 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065930 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.059975 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.065930 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.059975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
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= 0.863858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686297 18.675086
2 0.861013 23.429367
3 0.863874 23.507203
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.185351857381349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.1352 % / 0.9544 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.986863 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.033025 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042752 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021443 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8580 %
Double Excitation Contribution (+/-): 0.4829 % / 1.6591 %
||T1||/||T2|| : 6.7591
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 | 80 | | 0.659275 |
| 3 2 | 1 1 | 49 | | 0.659275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034654 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.034654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3126 %
Double Excitation Contribution (+/-): 0.5190 % / 4.1684 %
||T1||/||T2|| : 4.5093
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 | 80 | | -0.657346 |
| 3 2 | 1 1 | 49 | | 0.657346 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.099102 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065913 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.059963 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.065913 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.059963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043301
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= 0.861013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686295 18.675033
2 0.861006 23.429166
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.188219663822409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.1352 % / 0.9544 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.986863 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.033025 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042752 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021442 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8580 %
Double Excitation Contribution (+/-): 0.4829 % / 1.6591 %
||T1||/||T2|| : 6.7591
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 | 80 | | 0.659275 |
| 3 2 | 1 1 | 49 | | 0.659275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034654 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.034654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029271
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686326 18.675892
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.362899294499343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9204 %
Double Excitation Contribution (+/-): 0.1339 % / 0.9457 %
||T1||/||T2|| : 9.5724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.986911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.032770 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042511 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021363 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.024404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020780
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -110.6981592253
Total MP2 energy: -111.0304037334
Total CC2 energy: -111.0315716227
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4200998 | 11.43150 | 92201.245 | 97.03 |
| ^1A1 | 2 | 0.4709734 | 12.81584 | 103366.713 | 97.53 |
| ^1A1 | 3 | 0.6128145 | 16.67553 | 134497.236 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3901226 | 10.61578 | 85622.018 | 99.43 |
| ^3A1 | 2 | 0.4365977 | 11.88043 | 95822.119 | 99.27 |
| ^3A1 | 3 | 0.5922197 | 16.11512 | 129977.205 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4081407 | 11.10607 | 89576.540 | 96.67 |
| ^1B1 | 2 | 0.5766874 | 15.69246 | 126568.247 | 97.51 |
| ^1B1 | 3 | 0.6431775 | 17.50175 | 141161.140 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3744330 | 10.18884 | 82178.546 | 99.43 |
| ^3B1 | 2 | 0.5148609 | 14.01008 | 112998.908 | 99.32 |
| ^3B1 | 3 | 0.6359690 | 17.30560 | 139579.052 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4081407 | 11.10607 | 89576.540 | 96.67 |
| ^1B2 | 2 | 0.5766874 | 15.69246 | 126568.247 | 97.51 |
| ^1B2 | 3 | 0.6431775 | 17.50175 | 141161.140 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3744330 | 10.18884 | 82178.546 | 99.43 |
| ^3B2 | 2 | 0.5148609 | 14.01008 | 112998.908 | 99.32 |
| ^3B2 | 3 | 0.6359690 | 17.30560 | 139579.052 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7090772 | 19.29497 | 155624.455 | 96.91 |
| ^1A2 | 2 | 0.8735678 | 23.77099 | 191725.974 | 96.04 |
| ^1A2 | 3 | 0.8753506 | 23.81950 | 192117.253 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6907610 | 18.79656 | 151604.524 | 99.41 |
| ^3A2 | 2 | 0.8650556 | 23.53936 | 189857.759 | 98.73 |
| ^3A2 | 3 | 0.8755589 | 23.82517 | 192162.955 | 98.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.6114718346
2 ^1A1 -110.5605982185
3 ^1A1 -110.4187571188
1 ^3A1 -110.6414489994
2 ^3A1 -110.5949739213
3 ^3A1 -110.4393518953
1 ^1B1 -110.6234308736
2 ^1B1 -110.4548842503
3 ^1B1 -110.3883941372
1 ^3B1 -110.6571386138
2 ^3B1 -110.5167107095
3 ^3B1 -110.3956026596
1 ^1B2 -110.6234308736
2 ^1B2 -110.4548842503
3 ^1B2 -110.3883941372
1 ^3B2 -110.6571386138
2 ^3B2 -110.5167107095
3 ^3B2 -110.3956026596
1 ^1A2 -110.3224944268
2 ^1A2 -110.1580038015
3 ^1A2 -110.1562210034
1 ^3A2 -110.3408105802
2 ^3A2 -110.1665160149
3 ^3A2 -110.1560127683
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.0315716227
Total CCSD energy: -111.0400114290
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4192696 | 11.40891 | 92019.042 | 96.08 |
| ^1A1 | 2 | 0.4681353 | 12.73861 | 102743.830 | 96.34 |
| ^1A1 | 3 | 0.6114064 | 16.63721 | 134188.189 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3898941 | 10.60956 | 85571.872 | 99.28 |
| ^3A1 | 2 | 0.4358124 | 11.85906 | 95649.768 | 99.07 |
| ^3A1 | 3 | 0.5921213 | 16.11244 | 129955.610 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4056547 | 11.03842 | 89030.904 | 95.49 |
| ^1B1 | 2 | 0.5749872 | 15.64620 | 126195.108 | 96.61 |
| ^1B1 | 3 | 0.6503988 | 17.69825 | 142746.041 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3728607 | 10.14606 | 81833.466 | 99.21 |
| ^3B1 | 2 | 0.5132035 | 13.96498 | 112635.157 | 99.08 |
| ^3B1 | 3 | 0.6421164 | 17.47287 | 140928.249 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4056547 | 11.03842 | 89030.904 | 95.49 |
| ^1B2 | 2 | 0.5749872 | 15.64620 | 126195.108 | 96.61 |
| ^1B2 | 3 | 0.6503988 | 17.69825 | 142746.041 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3728607 | 10.14606 | 81833.466 | 99.21 |
| ^3B2 | 2 | 0.5132035 | 13.96498 | 112635.157 | 99.08 |
| ^3B2 | 3 | 0.6421164 | 17.47287 | 140928.249 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7033226 | 19.13838 | 154361.477 | 94.89 |
| ^1A2 | 2 | 0.8709017 | 23.69844 | 191140.822 | 93.17 |
| ^1A2 | 3 | 0.8755337 | 23.82448 | 192157.424 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6867042 | 18.68617 | 150714.153 | 99.09 |
| ^3A2 | 2 | 0.8643954 | 23.52140 | 189712.862 | 98.48 |
| ^3A2 | 3 | 0.8714727 | 23.71398 | 191266.145 | 97.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.6207418190
2 ^1A1 -110.5718760909
3 ^1A1 -110.4286050478
1 ^3A1 -110.6501172901
2 ^3A1 -110.6041990133
3 ^3A1 -110.4478900979
1 ^1B1 -110.6343567766
2 ^1B1 -110.4650242036
3 ^1B1 -110.3896126052
1 ^3B1 -110.6671507176
2 ^3B1 -110.5268078881
3 ^3B1 -110.3978950754
1 ^1B2 -110.6343567766
2 ^1B2 -110.4650242036
3 ^1B2 -110.3896126052
1 ^3B2 -110.6671507176
2 ^3B2 -110.5268078881
3 ^3B2 -110.3978950754
1 ^1A2 -110.3366887815
2 ^1A2 -110.1691097546
3 ^1A2 -110.1644777760
1 ^3A2 -110.3533072152
2 ^3A2 -110.1756160188
3 ^3A2 -110.1685387399
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.0400114290
Total CC3 energy: -111.0492257065
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4179725 | 11.37361 | 91734.359 | 95.27 |
| ^1A1 | 2 | 0.4668364 | 12.70326 | 102458.744 | 95.82 |
| ^1A1 | 3 | 0.6100365 | 16.59994 | 133887.543 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3896675 | 10.60339 | 85522.138 | 99.15 |
| ^3A1 | 2 | 0.4355851 | 11.85287 | 95599.880 | 98.89 |
| ^3A1 | 3 | 0.5914444 | 16.09402 | 129807.043 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4046432 | 11.01090 | 88808.916 | 94.72 |
| ^1B1 | 2 | 0.5739328 | 15.61751 | 125963.683 | 95.98 |
| ^1B1 | 3 | 0.6479822 | 17.63249 | 142215.654 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3728391 | 10.14547 | 81828.725 | 99.08 |
| ^3B1 | 2 | 0.5126269 | 13.94929 | 112508.603 | 98.90 |
| ^3B1 | 3 | 0.6399372 | 17.41358 | 140449.976 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4046432 | 11.01090 | 88808.916 | 94.72 |
| ^1B2 | 2 | 0.5739328 | 15.61751 | 125963.683 | 95.98 |
| ^1B2 | 3 | 0.6479822 | 17.63249 | 142215.654 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3728391 | 10.14547 | 81828.725 | 99.08 |
| ^3B2 | 2 | 0.5126269 | 13.94929 | 112508.603 | 98.90 |
| ^3B2 | 3 | 0.6399372 | 17.41358 | 140449.976 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7013591 | 19.08495 | 153930.527 | 93.55 |
| ^1A2 | 2 | 0.8647296 | 23.53049 | 189786.200 | 88.50 |
| ^1A2 | 3 | 0.8714281 | 23.71276 | 191256.360 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6863264 | 18.67589 | 150631.235 | 98.92 |
| ^3A2 | 2 | 0.8610060 | 23.42917 | 188968.982 | 97.86 |
| ^3A2 | 3 | 0.8638738 | 23.50720 | 189598.393 | 95.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.6312532078
2 ^1A1 -110.5823893133
3 ^1A1 -110.4391891686
1 ^3A1 -110.6595581705
2 ^3A1 -110.6136405989
3 ^3A1 -110.4577812961
1 ^1B1 -110.6445825072
2 ^1B1 -110.4752929339
3 ^1B1 -110.4012435039
1 ^3B1 -110.6763865988
2 ^3B1 -110.5365987888
3 ^3B1 -110.4092885242
1 ^1B2 -110.6445825072
2 ^1B2 -110.4752929339
3 ^1B2 -110.4012435039
1 ^3B2 -110.6763865988
2 ^3B2 -110.5365987888
3 ^3B2 -110.4092885242
1 ^1A2 -110.3478666151
2 ^1A2 -110.1844961460
3 ^1A2 -110.1777976036
1 ^3A2 -110.3628992945
2 ^3A2 -110.1882196638
3 ^3A2 -110.1853518574
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34211.381 8637.771
Date and time (Linux) : Wed Jan 22 17:07:10 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 30 minutes 19 seconds
Total wall time used in DALTON: 2 hours 24 minutes 0 seconds
Date and time (Linux) : Wed Jan 22 17:07:10 2020
Host name : nazare040.cluster
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